[4-bromo-2-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] benzoate
Formula:C22H17N2O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] benzoate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C22H17N2O4Br |
| Smiles | O=C(COc1ccccc1)N/N=C\c(cc(cc1)Br)c1OC(c1ccccc1)=O |
| InChI | InChI=1S/C22H17BrN2O4/c23-18-11-12-20(29-22(27)16-7-3-1-4-8-16)17(13-18)14-24-25-21(26)15-28-19-9-5-2-6-10-19/h1-14H,15H2,(H,25,26) |
| InChIK | RUMCVCLGNXMOPC-UHFFFAOYSA-N |
| TotalMolweight | 453.291 |
| Molweight | 453.291 |
| MonoisotopicMass | 452.037169 |
| CLogP | 4.9322 |
| CLogS | -5.805 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 316.89 |
| Relative PSA | 0.2179 |
| PolarSurfaceArea | 76.99 |
| Druglikeness | 2.1789 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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