Chemical : [1-(tert-Butoxycarbonyl)-4-fluoro-1H-indol-2-yl]boronic acid
Casrn : 1000068-25-6 |
MolName : [1-(tert-Butoxycarbonyl)-4-fluoro-1H-indol-2-yl]boronic acid |
MolecularFormula : C13H15NO4BF |
Smiles : CC(C)(C)OC(n1c2cccc(F)c2cc1B(O)O)=O |
InChI : InChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10-6-4-5-9(15)8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3 |
InChIK : GIHZCAVQMVZATP-UHFFFAOYSA-N |
CanonicalSyTyLFy : e95c7ffa7183e461 |
TotalMolweight : 279.074 |
Molweight : 279.074 |
MonoisotopicMass : 279.107817 |
CLogP : 3.6589 |
CLogS : -0.07 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 205.65 |
Relative PSA : 0.27284 |
PolarSurfaceArea : 71.69 |
Druglikeness : -46.077 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.45 |
Molecula Flexibility : 0.40815 |
Molecular Complexity : 0.85485 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |