[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
Formula:C21H14N3O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C21H14N3O5Br |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c(cc(cc1)Br)c1OC(c1ccccc1)=O)=O)=O |
| InChI | InChI=1S/C21H14BrN3O5/c22-17-8-11-19(30-21(27)15-4-2-1-3-5-15)16(12-17)13-23-24-20(26)14-6-9-18(10-7-14)25(28)29/h1-13H,(H,24,26) |
| InChIK | NDGJEAXLPPKGML-UHFFFAOYSA-N |
| TotalMolweight | 468.262 |
| Molweight | 468.262 |
| MonoisotopicMass | 467.011683 |
| CLogP | 4.4357 |
| CLogS | -6.485 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 316.8 |
| Relative PSA | 0.28242 |
| 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 | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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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