1-[(E)-1-phenoxy-3-phenylprop-2-enyl]benzotriazole
Formula:C21H17N3O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-1-phenoxy-3-phenylprop-2-enyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(E)-1-phenoxy-3-phenylprop-2-enyl]benzotriazole |
| MolecularFormula | C21H17N3O |
| Smiles | C(C(n1nnc2c1cccc2)Oc1ccccc1)=C/c1ccccc1 |
| InChI | InChI=1S/C21H17N3O/c1-3-9-17(10-4-1)15-16-21(25-18-11-5-2-6-12-18)24-20-14-8-7-13-19(20)22-23-24/h1-16,21H/t21-/m0/s1 |
| InChIK | RKWCYESJBZAFMF-NRFANRHFSA-N |
| TotalMolweight | 327.386 |
| Molweight | 327.386 |
| MonoisotopicMass | 327.137162 |
| CLogP | 4.3931 |
| CLogS | -5.571 |
| H Acceptors | 4 |
| TotalSurfaceArea | 263.1 |
| Relative PSA | 0.14751 |
| PolarSurfaceArea | 39.94 |
| Druglikeness | -3.45 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 1-[(E)-1-phenoxy-3-phenylprop-2-enyl]benzotriazole | 2 - 1-[(E)-1-phenoxy-3-phenylprop-2-enyl]benzotriazole
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off