4-[(Z)-[[2-oxo-2-(pyridin-3-ylmethylamino)acetyl]hydrazinylidene]methyl]benzoic acid
Formula:C16H14N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-oxo-2-(pyridin-3-ylmethylamino)acetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-oxo-2-(pyridin-3-ylmethylamino)acetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C16H14N4O4 |
| Smiles | OC(c1ccc(/C=N\NC(C(NCc2cnccc2)=O)=O)cc1)=O |
| InChI | InChI=1S/C16H14N4O4/c21-14(18-9-12-2-1-7-17-8-12)15(22)20-19-10-11-3-5-13(6-4-11)16(23)24/h1-8,10H,9H2,(H,18,21)(H,20,22)(H,23,24) |
| InChIK | NHAPBSOEFCKVEI-UHFFFAOYSA-N |
| TotalMolweight | 326.311 |
| Molweight | 326.311 |
| MonoisotopicMass | 326.101506 |
| CLogP | 0.3375 |
| CLogS | -2.559 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 252.82 |
| Relative PSA | 0.38612 |
| PolarSurfaceArea | 120.75 |
| Druglikeness | 3.8425 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[2-oxo-2-(pyridin-3-ylmethylamino)acetyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[2-oxo-2-(pyridin-3-ylmethylamino)acetyl]hydrazinylidene]methyl]benzoic acid
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