[(E)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2-chloropyridine-4-carboxylate
Formula:C14H9N3O2ClF3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2-chloropyridine-4-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2-chloropyridine-4-carboxylate |
| MolecularFormula | C14H9N3O2ClF3 |
| Smiles | N/C(/c1cc(C(F)(F)F)ccc1)=N/OC(c1cc(Cl)ncc1)=O |
| InChI | InChI=1S/C14H9ClF3N3O2/c15-11-7-9(4-5-20-11)13(22)23-21-12(19)8-2-1-3-10(6-8)14(16,17)18/h1-7H,(H2,19,21) |
| InChIK | TXBMYCYNVQWTJR-UHFFFAOYSA-N |
| TotalMolweight | 343.691 |
| Molweight | 343.691 |
| MonoisotopicMass | 343.033538 |
| CLogP | 3.6229 |
| CLogS | -4.018 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 235.9 |
| Relative PSA | 0.25769 |
| PolarSurfaceArea | 77.57 |
| Druglikeness | -9.8501 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2-chloropyridine-4-carboxylate | 2 - [(E)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2-chloropyridine-4-carboxylate
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