(E)-2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
Formula:C21H14N3OCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one |
| MolecularFormula | C21H14N3OCl |
| Smiles | O=C(/C(/n1nnc2c1cccc2)=C\c(cc1)ccc1Cl)c1ccccc1 |
| InChI | InChI=1S/C21H14ClN3O/c22-17-12-10-15(11-13-17)14-20(21(26)16-6-2-1-3-7-16)25-19-9-5-4-8-18(19)23-24-25/h1-14H |
| InChIK | HUVRMHDOBMOXLQ-UHFFFAOYSA-N |
| TotalMolweight | 359.815 |
| Molweight | 359.815 |
| MonoisotopicMass | 359.082539 |
| CLogP | 4.7194 |
| CLogS | -6.275 |
| H Acceptors | 4 |
| TotalSurfaceArea | 271.98 |
| Relative PSA | 0.15387 |
| PolarSurfaceArea | 47.78 |
| Druglikeness | -2.0016 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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