[(E)-1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate
Formula:C16H11N3O3ClF3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate is not a drug-like molecule.
| MolName | [(E)-1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate |
| MolecularFormula | C16H11N3O3ClF3S |
| Smiles | O=S(C(F)(F)F)(O/C(/Cc(cc1)ccc1Cl)=C/n1nnc2c1cccc2)=O |
| InChI | InChI=1S/C16H11ClF3N3O3S/c17-12-7-5-11(6-8-12)9-13(26-27(24,25)16(18,19)20)10-23-15-4-2-1-3-14(15)21-22-23/h1-8,10H,9H2 |
| InChIK | NVSHQGMKTHZRHE-UHFFFAOYSA-N |
| TotalMolweight | 417.794 |
| Molweight | 417.794 |
| MonoisotopicMass | 417.016173 |
| CLogP | 5.1762 |
| CLogS | -5.386 |
| H Acceptors | 6 |
| TotalSurfaceArea | 276.27 |
| Relative PSA | 0.24393 |
| PolarSurfaceArea | 82.46 |
| Druglikeness | -37.45 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | alkyl sulfonate/sulfate type |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - [(E)-1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate | 2 - [(E)-1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate
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