4-[(Z)-[[4-[(2Z)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]benzoic acid
Formula:C24H18N6O4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-[[4-[(2Z)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]benzoic acid is not a drug-like molecule.
| MolName | 4-[(Z)-[[4-[(2Z)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C24H18N6O4 |
| Smiles | OC(c1ccc(/C=N\Nc(c2ccccc22)nnc2N/N=C\c(cc2)ccc2C(O)=O)cc1)=O |
| InChI | InChI=1S/C24H18N6O4/c31-23(32)17-9-5-15(6-10-17)13-25-27-21-19-3-1-2-4-20(19)22(30-29-21)28-26-14-16-7-11-18(12-8-16)24(33)34/h1-14H,(H,27,29)(H,28,30)(H,31,32)(H,33,34) |
| InChIK | AWZXAGRDDUBGQH-UHFFFAOYSA-N |
| TotalMolweight | 454.445 |
| Molweight | 454.445 |
| MonoisotopicMass | 454.138954 |
| CLogP | 7.0598 |
| CLogS | -6.118 |
| H Acceptors | 10 |
| H Donors | 4 |
| TotalSurfaceArea | 345.54 |
| Relative PSA | 0.34775 |
| PolarSurfaceArea | 149.16 |
| Druglikeness | 1.861 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 19 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[(Z)-[[4-[(2Z)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[4-[(2Z)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]benzoic acid
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