(E)-1-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one
Formula:C13H9N3OS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-1-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C13H9N3OS |
| Smiles | O=C(/C=C/c1cccs1)n1nnc2c1cccc2 |
| InChI | InChI=1S/C13H9N3OS/c17-13(8-7-10-4-3-9-18-10)16-12-6-2-1-5-11(12)14-15-16/h1-9H |
| InChIK | ARJROQMJQMSQNA-UHFFFAOYSA-N |
| TotalMolweight | 255.3 |
| Molweight | 255.3 |
| MonoisotopicMass | 255.046632 |
| CLogP | 2.4757 |
| CLogS | -3.738 |
| H Acceptors | 4 |
| TotalSurfaceArea | 194.53 |
| Relative PSA | 0.3198 |
| PolarSurfaceArea | 76.02 |
| Druglikeness | -2.0457 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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