[(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
Formula:C16H11N3O4F6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate |
| MolecularFormula | C16H11N3O4F6 |
| Smiles | N/C(/c(cc1)ccc1OC(F)(F)F)=N/OC(c(cc1)cnc1OCC(F)(F)F)=O |
| InChI | InChI=1S/C16H11F6N3O4/c17-15(18,19)8-27-12-6-3-10(7-24-12)14(26)29-25-13(23)9-1-4-11(5-2-9)28-16(20,21)22/h1-7H,8H2,(H2,23,25) |
| InChIK | MYDDAVKOLVJIIS-UHFFFAOYSA-N |
| TotalMolweight | 423.268 |
| Molweight | 423.268 |
| MonoisotopicMass | 423.065375 |
| CLogP | 4.3422 |
| CLogS | -5.347 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 283.7 |
| Relative PSA | 0.28477 |
| PolarSurfaceArea | 96.03 |
| Druglikeness | -13.008 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate | 2 - [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
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