[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino] 3-(trifluoromethyl)benzoate
Formula:C15H8N3O2ClF6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino] 3-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino] 3-(trifluoromethyl)benzoate |
| MolecularFormula | C15H8N3O2ClF6 |
| Smiles | N/C(/c(ncc(C(F)(F)F)c1)c1Cl)=N/OC(c1cc(C(F)(F)F)ccc1)=O |
| InChI | InChI=1S/C15H8ClF6N3O2/c16-10-5-9(15(20,21)22)6-24-11(10)12(23)25-27-13(26)7-2-1-3-8(4-7)14(17,18)19/h1-6H,(H2,23,25) |
| InChIK | BGTZBTPRFZSIDY-UHFFFAOYSA-N |
| TotalMolweight | 411.689 |
| Molweight | 411.689 |
| MonoisotopicMass | 411.020922 |
| CLogP | 4.4278 |
| CLogS | -5.057 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 265.36 |
| Relative PSA | 0.22909 |
| PolarSurfaceArea | 77.57 |
| Druglikeness | -9.8501 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| 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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1 - [(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino] 3-(trifluoromethyl)benzoate | 2 - [(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino] 3-(trifluoromethyl)benzoate
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