(E)-2-(benzotriazol-1-yl)-4-phenyl-1-thiophen-2-ylbut-3-en-1-ol
Formula:C20H17N3OS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(benzotriazol-1-yl)-4-phenyl-1-thiophen-2-ylbut-3-en-1-ol is a drug-like molecule.
| MolName | (E)-2-(benzotriazol-1-yl)-4-phenyl-1-thiophen-2-ylbut-3-en-1-ol |
| MolecularFormula | C20H17N3OS |
| Smiles | OC(C(/C=C/c1ccccc1)n1nnc2c1cccc2)c1cccs1 |
| InChI | InChI=1S/C20H17N3OS/c24-20(19-11-6-14-25-19)18(13-12-15-7-2-1-3-8-15)23-17-10-5-4-9-16(17)21-22-23/h1-14,18,20,24H |
| InChIK | UTXVQHBLGVRUSG-UHFFFAOYSA-N |
| TotalMolweight | 347.441 |
| Molweight | 347.441 |
| MonoisotopicMass | 347.109232 |
| CLogP | 3.5617 |
| CLogS | -3.825 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 267.89 |
| Relative PSA | 0.23245 |
| PolarSurfaceArea | 79.18 |
| Druglikeness | -0.72325 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon | unknown chirality |
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