4-[(Z)-[[2-(3-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
Formula:C16H11N3O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-(3-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(3-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate |
| MolecularFormula | C16H11N3O4Br |
| Smiles | [O-]C(c1ccc(/C=N\NC(C(Nc2cccc(Br)c2)=O)=O)cc1)=O |
| InChI | InChI=1S/C16H12BrN3O4/c17-12-2-1-3-13(8-12)19-14(21)15(22)20-18-9-10-4-6-11(7-5-10)16(23)24/h1-9H,(H,19,21)(H,20,22)(H,23,24)/p-1 |
| InChIK | VXEGXDPLXAVXOU-UHFFFAOYSA-M |
| TotalMolweight | 389.184 |
| Molweight | 389.184 |
| MonoisotopicMass | 387.993293 |
| CLogP | 0.2782 |
| CLogS | -4.372 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 260.11 |
| Relative PSA | 0.33766 |
| PolarSurfaceArea | 110.69 |
| Druglikeness | 1.9544 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[2-(3-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate | 2 - 4-[(Z)-[[2-(3-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
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