Chemical : 2-[3-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid
Casrn : 1000018-70-1 |
MolName : 2-[3-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid |
MolecularFormula : C15H18N2O6 |
Smiles : CCOC(C(CCC1)CN1c(ccc([N+]([O-])=O)c1)c1C(O)=O)=O |
InChI : InChI=1S/C15H18N2O6/c1-2-23-15(20)10-4-3-7-16(9-10)13-6-5-11(17(21)22)8-12(13)14(18)19/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,19)/t10-/m0/s1 |
InChIK : NHEAJFNQCNBDTF-JTQLQIEISA-N |
CanonicalSyTyLFy : 486524c932f5a0ce |
TotalMolweight : 322.316 |
Molweight : 322.316 |
MonoisotopicMass : 322.116488 |
CLogP : 0.8833 |
CLogS : -3.144 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 239.14 |
Relative PSA : 0.3477 |
PolarSurfaceArea : 112.66 |
Druglikeness : -6.5762 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.56522 |
Molecula Flexibility : 0.53379 |
Molecular Complexity : 0.79602 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |