1-[(E)-3-phenylprop-2-enyl]benzotriazole
Formula:C15H13N3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-3-phenylprop-2-enyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(E)-3-phenylprop-2-enyl]benzotriazole |
| MolecularFormula | C15H13N3 |
| Smiles | C(/C=C/c1ccccc1)n1nnc2c1cccc2 |
| InChI | InChI=1S/C15H13N3/c1-2-7-13(8-3-1)9-6-12-18-15-11-5-4-10-14(15)16-17-18/h1-11H,12H2 |
| InChIK | PQPCHTMCPBJSDQ-UHFFFAOYSA-N |
| TotalMolweight | 235.289 |
| Molweight | 235.289 |
| MonoisotopicMass | 235.110947 |
| CLogP | 2.8359 |
| CLogS | -3.313 |
| H Acceptors | 3 |
| TotalSurfaceArea | 194.6 |
| Relative PSA | 0.14805 |
| PolarSurfaceArea | 30.71 |
| Druglikeness | -2.7551 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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