4-[(Z)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoic acid
Formula:C17H12N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C17H12N4O4 |
| Smiles | OC(c1ccc(/C=N\NC(C(c2c3cccc2)=NNC3=O)=O)cc1)=O |
| InChI | InChI=1S/C17H12N4O4/c22-15-13-4-2-1-3-12(13)14(19-21-15)16(23)20-18-9-10-5-7-11(8-6-10)17(24)25/h1-9H,(H,20,23)(H,21,22)(H,24,25) |
| InChIK | QFWJFUZESYJZSQ-UHFFFAOYSA-N |
| TotalMolweight | 336.306 |
| Molweight | 336.306 |
| MonoisotopicMass | 336.085856 |
| CLogP | 1.7314 |
| CLogS | -4.575 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 249.77 |
| Relative PSA | 0.393 |
| PolarSurfaceArea | 120.22 |
| Druglikeness | 5.5046 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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