[4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
Formula:C20H14N3O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C20H14N3O4Br |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc1)ccc1OC(c(cc1)ccc1Br)=O)=O |
| InChI | InChI=1S/C20H14BrN3O4/c21-16-5-3-15(4-6-16)20(25)28-19-11-1-14(2-12-19)13-22-23-17-7-9-18(10-8-17)24(26)27/h1-13,23H |
| InChIK | LMYUSXAYMQYZDE-UHFFFAOYSA-N |
| TotalMolweight | 440.252 |
| Molweight | 440.252 |
| MonoisotopicMass | 439.016768 |
| CLogP | 6.075 |
| CLogS | -5.913 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 299.05 |
| Relative PSA | 0.25558 |
| PolarSurfaceArea | 96.51 |
| Druglikeness | -5.1682 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate | 2 - [4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
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