(E)-3-[5-amino-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]prop-2-enoic acid
Formula:C15H11N2O2F3S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-amino-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[5-amino-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]prop-2-enoic acid |
| MolecularFormula | C15H11N2O2F3S |
| Smiles | Nc(cc1)cc(/C=C/C(O)=O)c1Sc1ncc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C15H11F3N2O2S/c16-15(17,18)10-2-5-13(20-8-10)23-12-4-3-11(19)7-9(12)1-6-14(21)22/h1-8H,19H2,(H,21,22) |
| InChIK | RHEOOLXXWWZGEK-UHFFFAOYSA-N |
| TotalMolweight | 340.324 |
| Molweight | 340.324 |
| MonoisotopicMass | 340.049332 |
| CLogP | 2.5625 |
| CLogS | -3.607 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 237.85 |
| Relative PSA | 0.29376 |
| PolarSurfaceArea | 101.51 |
| Druglikeness | -6.3874 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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