4-[(Z)-[[2-benzamido-2-(4-oxo-3H-phthalazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
Formula:C25H19N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-benzamido-2-(4-oxo-3H-phthalazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-benzamido-2-(4-oxo-3H-phthalazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C25H19N5O5 |
| Smiles | OC(c1ccc(/C=N\NC(C(C(c2c3cccc2)=NNC3=O)NC(c2ccccc2)=O)=O)cc1)=O |
| InChI | InChI=1S/C25H19N5O5/c31-22(16-6-2-1-3-7-16)27-21(20-18-8-4-5-9-19(18)23(32)30-28-20)24(33)29-26-14-15-10-12-17(13-11-15)25(34)35/h1-14,21H,(H,27,31)(H,29,33)(H,30,32)(H,34,35)/t21-/m1/s1 |
| InChIK | DVLGVJWCQXDXDI-OAQYLSRUSA-N |
| TotalMolweight | 469.456 |
| Molweight | 469.456 |
| MonoisotopicMass | 469.13862 |
| CLogP | 2.6182 |
| CLogS | -5.89 |
| H Acceptors | 10 |
| H Donors | 4 |
| TotalSurfaceArea | 351.24 |
| Relative PSA | 0.34922 |
| PolarSurfaceArea | 149.32 |
| Druglikeness | 6.7622 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 4-[(Z)-[[2-benzamido-2-(4-oxo-3H-phthalazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[2-benzamido-2-(4-oxo-3H-phthalazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
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