(E)-1-(benzotriazol-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one
Formula:C15H10N3OCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-1-(benzotriazol-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(benzotriazol-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one |
| MolecularFormula | C15H10N3OCl |
| Smiles | O=C(/C=C/c1cccc(Cl)c1)n1nnc2c1cccc2 |
| InChI | InChI=1S/C15H10ClN3O/c16-12-5-3-4-11(10-12)8-9-15(20)19-14-7-2-1-6-13(14)17-18-19/h1-10H |
| InChIK | ATXGSMFFEFVCBJ-UHFFFAOYSA-N |
| TotalMolweight | 283.717 |
| Molweight | 283.717 |
| MonoisotopicMass | 283.051239 |
| CLogP | 3.2151 |
| CLogS | -4.464 |
| H Acceptors | 4 |
| TotalSurfaceArea | 214.01 |
| Relative PSA | 0.19555 |
| PolarSurfaceArea | 47.78 |
| Druglikeness | -3.8888 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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