4-[(Z)-[[2-(3-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
Formula:C16H12N3O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-(3-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(3-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C16H12N3O4Br |
| Smiles | OC(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) |
| InChIK | VXEGXDPLXAVXOU-UHFFFAOYSA-N |
| TotalMolweight | 390.192 |
| Molweight | 390.192 |
| MonoisotopicMass | 389.001118 |
| CLogP | 2.3542 |
| CLogS | -4.372 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 258.93 |
| Relative PSA | 0.33465 |
| PolarSurfaceArea | 107.86 |
| Druglikeness | 1.7191 |
| 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]benzoic acid | 2 - 4-[(Z)-[[2-(3-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
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