benzyl (E)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]prop-2-enoate
Formula:C16H11NO2ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
benzyl (E)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]prop-2-enoate is a drug-like molecule.
| MolName | benzyl (E)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]prop-2-enoate |
| MolecularFormula | C16H11NO2ClF3 |
| Smiles | O=C(/C=C/c(ncc(C(F)(F)F)c1)c1Cl)OCc1ccccc1 |
| InChI | InChI=1S/C16H11ClF3NO2/c17-13-8-12(16(18,19)20)9-21-14(13)6-7-15(22)23-10-11-4-2-1-3-5-11/h1-9H,10H2 |
| InChIK | QQFAEOWNLJZHKN-UHFFFAOYSA-N |
| TotalMolweight | 341.715 |
| Molweight | 341.715 |
| MonoisotopicMass | 341.04304 |
| CLogP | 3.8273 |
| CLogS | -4.193 |
| H Acceptors | 3 |
| TotalSurfaceArea | 244.67 |
| Relative PSA | 0.139 |
| PolarSurfaceArea | 39.19 |
| Druglikeness | -10.076 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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