[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
Formula:C21H13N3O5Br2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C21H13N3O5Br2 |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c(cc(cc1)Br)c1OC(c(cc1)ccc1Br)=O)=O)=O |
| InChI | InChI=1S/C21H13Br2N3O5/c22-16-5-1-14(2-6-16)21(28)31-19-10-7-17(23)11-15(19)12-24-25-20(27)13-3-8-18(9-4-13)26(29)30/h1-12H,(H,25,27) |
| InChIK | SHSQFHPWBHSAOA-UHFFFAOYSA-N |
| TotalMolweight | 547.158 |
| Molweight | 547.158 |
| MonoisotopicMass | 544.922194 |
| CLogP | 5.1609 |
| CLogS | -7.319 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 335.43 |
| Relative PSA | 0.26673 |
| PolarSurfaceArea | 113.58 |
| Druglikeness | -2.8781 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate | 2 - [4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
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