3-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid
Formula:C23H19N7O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid is not a drug-like molecule.
| MolName | 3-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C23H19N7O2 |
| Smiles | OC(c1cc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1)=O |
| InChI | InChI=1S/C23H19N7O2/c31-20(32)17-9-7-8-16(14-17)15-24-30-23-28-21(25-18-10-3-1-4-11-18)27-22(29-23)26-19-12-5-2-6-13-19/h1-15H,(H,31,32)(H3,25,26,27,28,29,30) |
| InChIK | QPCRCAOUYNRAKZ-UHFFFAOYSA-N |
| TotalMolweight | 425.451 |
| Molweight | 425.451 |
| MonoisotopicMass | 425.160023 |
| CLogP | 6.2972 |
| CLogS | -6.504 |
| H Acceptors | 9 |
| H Donors | 4 |
| TotalSurfaceArea | 332.06 |
| Relative PSA | 0.31603 |
| PolarSurfaceArea | 124.42 |
| Druglikeness | 2.045 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| Symmetricatoms | 11 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid | 2 - 3-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid
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