[4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
Formula:C29H23N7O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C29H23N7O2 |
| Smiles | O=C(c1ccccc1)Oc1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 |
| InChI | InChI=1S/C29H23N7O2/c37-26(22-10-4-1-5-11-22)38-25-18-16-21(17-19-25)20-30-36-29-34-27(31-23-12-6-2-7-13-23)33-28(35-29)32-24-14-8-3-9-15-24/h1-20H,(H3,31,32,33,34,35,36) |
| InChIK | DVZWWTJRUCYLBJ-UHFFFAOYSA-N |
| TotalMolweight | 501.549 |
| Molweight | 501.549 |
| MonoisotopicMass | 501.191323 |
| CLogP | 8.7538 |
| CLogS | -7.961 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 395.47 |
| Relative PSA | 0.25752 |
| PolarSurfaceArea | 113.42 |
| Druglikeness | 1.911 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55263 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 30 |
| Sp3Atoms | 1 |
| Symmetricatoms | 15 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - [4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate | 2 - [4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
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