[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino] 2-(trifluoromethyl)benzenesulfonate
Formula:C14H8N3O3ClF6S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino] 2-(trifluoromethyl)benzenesulfonate is a drug-like molecule.
| MolName | [(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino] 2-(trifluoromethyl)benzenesulfonate |
| MolecularFormula | C14H8N3O3ClF6S |
| Smiles | N/C(/c(ncc(C(F)(F)F)c1)c1Cl)=N/OS(c1c(C(F)(F)F)cccc1)(=O)=O |
| InChI | InChI=1S/C14H8ClF6N3O3S/c15-9-5-7(13(16,17)18)6-23-11(9)12(22)24-27-28(25,26)10-4-2-1-3-8(10)14(19,20)21/h1-6H,(H2,22,24) |
| InChIK | UBNLOVZOALXPAX-UHFFFAOYSA-N |
| TotalMolweight | 447.743 |
| Molweight | 447.743 |
| MonoisotopicMass | 446.987907 |
| CLogP | 4.6523 |
| CLogS | -4.13 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 276.19 |
| Relative PSA | 0.27637 |
| PolarSurfaceArea | 103.02 |
| Druglikeness | -9.5362 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino] 2-(trifluoromethyl)benzenesulfonate | 2 - [(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino] 2-(trifluoromethyl)benzenesulfonate
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