[(E)-[1-amino-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
Formula:C15H9N4O2ClF6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
[(E)-[1-amino-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate |
| MolecularFormula | C15H9N4O2ClF6S |
| Smiles | N/C(/CSc1ncc(C(F)(F)F)cc1)=N/OC(c(ncc(C(F)(F)F)c1)c1Cl)=O |
| InChI | InChI=1S/C15H9ClF6N4O2S/c16-9-3-8(15(20,21)22)5-25-12(9)13(27)28-26-10(23)6-29-11-2-1-7(4-24-11)14(17,18)19/h1-5H,6H2,(H2,23,26) |
| InChIK | GPCCGZHHIFPPCP-UHFFFAOYSA-N |
| TotalMolweight | 458.769 |
| Molweight | 458.769 |
| MonoisotopicMass | 458.003891 |
| CLogP | 3.7371 |
| CLogS | -4.567 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 295.37 |
| Relative PSA | 0.30216 |
| PolarSurfaceArea | 115.76 |
| Druglikeness | -9.2775 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [(E)-[1-amino-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate | 2 - [(E)-[1-amino-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
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