[2-bromo-6-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-bromobenzoate
Molecular Formula : C22H13N3O6Br2Cl2 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |[2-bromo-6-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-bromobenzoate is not a drug-like molecule.
MolName : [2-bromo-6-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-bromobenzoate |
MolecularFormula : C22H13N3O6Br2Cl2 |
Smiles : [O-][N+](c(cc1/C=N\NC(COc(ccc(Cl)c2)c2Cl)=O)cc(Br)c1OC(c(cc1)ccc1Br)=O)=O |
InChI : InChI=1S/C22H13Br2Cl2N3O6/c23-14-3-1-12(2-4-14)22(31)35-21-13(7-16(29(32)33)9-17(21)24)10-27-28-20(30)11-34-19-6-5-15(25)8-18(19)26/h1-10H,11H2,(H,28,30) |
InChIK : BFMAHWUMCULCPE-UHFFFAOYSA-N |
TotalMolweight : 646.074 |
Molweight : 646.074 |
MonoisotopicMass : 642.854813 |
CLogP : 5.9478 |
CLogS : -8.571 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 390.03 |
Relative PSA : 0.25503 |
PolarSurfaceArea : 122.81 |
Druglikeness : -2.8167 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.57143 |
Fragments : 1 |
Non HAtoms : 35 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
1 - [2-bromo-6-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-bromobenzoate
2 - [2-bromo-6-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-bromobenzoate
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |