[4-bromo-2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
Formula:C22H15N3O4BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C22H15N3O4BrCl |
| Smiles | O=C(C(N/N=C\c(cc(cc1)Br)c1OC(c1ccccc1)=O)=O)Nc(cc1)ccc1Cl |
| InChI | InChI=1S/C22H15BrClN3O4/c23-16-6-11-19(31-22(30)14-4-2-1-3-5-14)15(12-16)13-25-27-21(29)20(28)26-18-9-7-17(24)8-10-18/h1-13H,(H,26,28)(H,27,29) |
| InChIK | AXGDVACWCZVDSE-UHFFFAOYSA-N |
| TotalMolweight | 500.735 |
| Molweight | 500.735 |
| MonoisotopicMass | 498.993445 |
| CLogP | 4.9056 |
| CLogS | -6.565 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 337.76 |
| Relative PSA | 0.24736 |
| PolarSurfaceArea | 96.86 |
| Druglikeness | 1.6263 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate | 2 - [4-bromo-2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
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