1-[(E)-2-(3-phenyloxiran-2-yl)ethenyl]benzotriazole
Formula:C16H13N3O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-2-(3-phenyloxiran-2-yl)ethenyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(E)-2-(3-phenyloxiran-2-yl)ethenyl]benzotriazole |
| MolecularFormula | C16H13N3O |
| Smiles | C(C1OC1c1ccccc1)=C/n1nnc2c1cccc2 |
| InChI | InChI=1S/C16H13N3O/c1-2-6-12(7-3-1)16-15(20-16)10-11-19-14-9-5-4-8-13(14)17-18-19/h1-11,15-16H/b11-10+ |
| InChIK | ASHTXKIIRPPSAX-ZHACJKMWSA-N |
| TotalMolweight | 263.299 |
| Molweight | 263.299 |
| MonoisotopicMass | 263.105862 |
| CLogP | 1.9813 |
| CLogS | -3.31 |
| H Acceptors | 4 |
| TotalSurfaceArea | 209.99 |
| Relative PSA | 0.22125 |
| PolarSurfaceArea | 43.24 |
| Druglikeness | -3.0848 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | oxiran/aziridine |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon | unknown chirality |
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1 - 1-[(E)-2-(3-phenyloxiran-2-yl)ethenyl]benzotriazole | 2 - 1-[(E)-2-(3-phenyloxiran-2-yl)ethenyl]benzotriazole
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