2-[(E)-3-(benzenesulfonyl)-4-phenylbut-1-enyl]benzotriazole
Formula:C22H19N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-(benzenesulfonyl)-4-phenylbut-1-enyl]benzotriazole is a drug-like molecule.
| MolName | 2-[(E)-3-(benzenesulfonyl)-4-phenylbut-1-enyl]benzotriazole |
| MolecularFormula | C22H19N3O2S |
| Smiles | O=S(C(Cc1ccccc1)/C=C/n1nc(cccc2)c2n1)(c1ccccc1)=O |
| InChI | InChI=1S/C22H19N3O2S/c26-28(27,19-11-5-2-6-12-19)20(17-18-9-3-1-4-10-18)15-16-25-23-21-13-7-8-14-22(21)24-25/h1-16,20H,17H2/b16-15+/t20-/m1/s1 |
| InChIK | YSCLMEOWZBNKOF-UHPIZROJSA-N |
| TotalMolweight | 389.478 |
| Molweight | 389.478 |
| MonoisotopicMass | 389.119797 |
| CLogP | 3.6669 |
| CLogS | -4.108 |
| H Acceptors | 5 |
| TotalSurfaceArea | 295.44 |
| Relative PSA | 0.19425 |
| PolarSurfaceArea | 73.23 |
| Druglikeness | -4.6972 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 9 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
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