1-[(E)-2-(3,3-diphenyloxiran-2-yl)ethenyl]benzotriazole
Formula:C22H17N3O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-2-(3,3-diphenyloxiran-2-yl)ethenyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(E)-2-(3,3-diphenyloxiran-2-yl)ethenyl]benzotriazole |
| MolecularFormula | C22H17N3O |
| Smiles | C(C1OC1(c1ccccc1)c1ccccc1)=C/n1nnc2c1cccc2 |
| InChI | InChI=1S/C22H17N3O/c1-3-9-17(10-4-1)22(18-11-5-2-6-12-18)21(26-22)15-16-25-20-14-8-7-13-19(20)23-24-25/h1-16,21H/b16-15+/t21-/m0/s1 |
| InChIK | ZGBCRDHHUFRUHR-ANUWBXLYSA-N |
| TotalMolweight | 339.397 |
| Molweight | 339.397 |
| MonoisotopicMass | 339.137162 |
| CLogP | 3.2513 |
| CLogS | -4.599 |
| H Acceptors | 4 |
| TotalSurfaceArea | 267.66 |
| Relative PSA | 0.17358 |
| PolarSurfaceArea | 43.24 |
| Druglikeness | -3.0848 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | oxiran/aziridine |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 1-[(E)-2-(3,3-diphenyloxiran-2-yl)ethenyl]benzotriazole | 2 - 1-[(E)-2-(3,3-diphenyloxiran-2-yl)ethenyl]benzotriazole
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off