1-[(E)-3-(benzotriazol-1-yl)-4-phenylbut-1-enyl]benzotriazole
Formula:C22H18N6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-3-(benzotriazol-1-yl)-4-phenylbut-1-enyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(E)-3-(benzotriazol-1-yl)-4-phenylbut-1-enyl]benzotriazole |
| MolecularFormula | C22H18N6 |
| Smiles | C(C(/C=C/n1nnc2c1cccc2)n1nnc2c1cccc2)c1ccccc1 |
| InChI | InChI=1S/C22H18N6/c1-2-8-17(9-3-1)16-18(28-22-13-7-5-11-20(22)24-26-28)14-15-27-21-12-6-4-10-19(21)23-25-27/h1-15,18H,16H2/t18-/m1/s1 |
| InChIK | ULNZBMVSCWERLI-GOSISDBHSA-N |
| TotalMolweight | 366.427 |
| Molweight | 366.427 |
| MonoisotopicMass | 366.159294 |
| CLogP | 3.2706 |
| CLogS | -4.21 |
| H Acceptors | 6 |
| TotalSurfaceArea | 288.18 |
| Relative PSA | 0.19994 |
| PolarSurfaceArea | 61.42 |
| Druglikeness | -2.7701 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 6 |
| StereoCon | racemate |
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