1-[[(E)-3-phenylprop-2-enoxy]methyl]benzotriazole
Formula:C16H15N3O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[[(E)-3-phenylprop-2-enoxy]methyl]benzotriazole is a drug-like molecule.
| MolName | 1-[[(E)-3-phenylprop-2-enoxy]methyl]benzotriazole |
| MolecularFormula | C16H15N3O |
| Smiles | C(/C=C/c1ccccc1)OCn1nnc2c1cccc2 |
| InChI | InChI=1S/C16H15N3O/c1-2-7-14(8-3-1)9-6-12-20-13-19-16-11-5-4-10-15(16)17-18-19/h1-11H,12-13H2 |
| InChIK | YNTPYRNJHAFQNE-UHFFFAOYSA-N |
| TotalMolweight | 265.315 |
| Molweight | 265.315 |
| MonoisotopicMass | 265.121512 |
| CLogP | 3.3426 |
| CLogS | -3.762 |
| H Acceptors | 4 |
| TotalSurfaceArea | 218.36 |
| Relative PSA | 0.17773 |
| PolarSurfaceArea | 39.94 |
| Druglikeness | -4.1605 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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