(E)-3-(benzotriazol-1-yl)-3-phenyl-1-thiophen-2-ylprop-2-en-1-one
Formula:C19H13N3OS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-(benzotriazol-1-yl)-3-phenyl-1-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(benzotriazol-1-yl)-3-phenyl-1-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C19H13N3OS |
| Smiles | O=C(/C=C(\c1ccccc1)/n1nnc2c1cccc2)c1cccs1 |
| InChI | InChI=1S/C19H13N3OS/c23-18(19-11-6-12-24-19)13-17(14-7-2-1-3-8-14)22-16-10-5-4-9-15(16)20-21-22/h1-13H |
| InChIK | XJIJTRJSSMZQKO-UHFFFAOYSA-N |
| TotalMolweight | 331.398 |
| Molweight | 331.398 |
| MonoisotopicMass | 331.077932 |
| CLogP | 3.8674 |
| CLogS | -5.919 |
| H Acceptors | 4 |
| TotalSurfaceArea | 252.5 |
| Relative PSA | 0.24638 |
| PolarSurfaceArea | 76.02 |
| Druglikeness | -0.14143 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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