4-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
Formula:C20H15N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C20H15N3O4 |
| Smiles | OC(c1ccc(/C=N\NC(C(Nc2cccc3ccccc23)=O)=O)cc1)=O |
| InChI | InChI=1S/C20H15N3O4/c24-18(22-17-7-3-5-14-4-1-2-6-16(14)17)19(25)23-21-12-13-8-10-15(11-9-13)20(26)27/h1-12H,(H,22,24)(H,23,25)(H,26,27) |
| InChIK | NATOFFQTIYYKLT-UHFFFAOYSA-N |
| TotalMolweight | 361.356 |
| Molweight | 361.356 |
| MonoisotopicMass | 361.106257 |
| CLogP | 2.8234 |
| CLogS | -5.144 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 274.9 |
| Relative PSA | 0.31521 |
| PolarSurfaceArea | 107.86 |
| Druglikeness | 3.5091 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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