(4-chlorophenyl) (E)-3-[5-nitro-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]prop-2-enoate
Formula:C21H12N2O4ClF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4-chlorophenyl) (E)-3-[5-nitro-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]prop-2-enoate is a drug-like molecule.
| MolName | (4-chlorophenyl) (E)-3-[5-nitro-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]prop-2-enoate |
| MolecularFormula | C21H12N2O4ClF3S |
| Smiles | [O-][N+](c(cc1)cc(/C=C/C(Oc(cc2)ccc2Cl)=O)c1Sc1ncc(C(F)(F)F)cc1)=O |
| InChI | InChI=1S/C21H12ClF3N2O4S/c22-15-3-6-17(7-4-15)31-20(28)10-1-13-11-16(27(29)30)5-8-18(13)32-19-9-2-14(12-26-19)21(23,24)25/h1-12H |
| InChIK | BEJXQVUNUGWGBL-UHFFFAOYSA-N |
| TotalMolweight | 480.849 |
| Molweight | 480.849 |
| MonoisotopicMass | 480.015839 |
| CLogP | 4.8696 |
| CLogS | -6.184 |
| H Acceptors | 6 |
| TotalSurfaceArea | 331.83 |
| Relative PSA | 0.24687 |
| PolarSurfaceArea | 110.31 |
| Druglikeness | -14.64 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4-chlorophenyl) (E)-3-[5-nitro-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]prop-2-enoate | 2 - (4-chlorophenyl) (E)-3-[5-nitro-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]prop-2-enoate
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