4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid
Formula:C19H23N7O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C19H23N7O2 |
| Smiles | OC(c1ccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1)=O |
| InChI | InChI=1S/C19H23N7O2/c27-16(28)15-7-5-14(6-8-15)13-20-24-17-21-18(25-9-1-2-10-25)23-19(22-17)26-11-3-4-12-26/h5-8,13H,1-4,9-12H2,(H,27,28)(H,21,22,23,24) |
| InChIK | CGXJKCDXAYZXEF-UHFFFAOYSA-N |
| TotalMolweight | 381.439 |
| Molweight | 381.439 |
| MonoisotopicMass | 381.191323 |
| CLogP | 4.2184 |
| CLogS | -4.792 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 293.3 |
| Relative PSA | 0.30385 |
| PolarSurfaceArea | 106.84 |
| Druglikeness | 3.8203 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 11 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid
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