1-[(E)-2-[3-(4-chlorophenyl)-3-phenyloxiran-2-yl]ethenyl]benzotriazole
Formula:C22H16N3OCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-2-[3-(4-chlorophenyl)-3-phenyloxiran-2-yl]ethenyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(E)-2-[3-(4-chlorophenyl)-3-phenyloxiran-2-yl]ethenyl]benzotriazole |
| MolecularFormula | C22H16N3OCl |
| Smiles | Clc1ccc(C2(c3ccccc3)OC2/C=C/n2nnc3c2cccc3)cc1 |
| InChI | InChI=1S/C22H16ClN3O/c23-18-12-10-17(11-13-18)22(16-6-2-1-3-7-16)21(27-22)14-15-26-20-9-5-4-8-19(20)24-25-26/h1-15,21H/b15-14+ |
| InChIK | ZONOPPXHIAEDIJ-CCEZHUSRSA-N |
| TotalMolweight | 373.842 |
| Molweight | 373.842 |
| MonoisotopicMass | 373.098189 |
| CLogP | 3.8573 |
| CLogS | -5.335 |
| H Acceptors | 4 |
| TotalSurfaceArea | 283.08 |
| Relative PSA | 0.16412 |
| PolarSurfaceArea | 43.24 |
| Druglikeness | -3.0223 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | oxiran/aziridine |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon | unknown chirality |
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