[(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propanoate
Formula:C17H13N3O4F6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propanoate is a drug-like molecule.
| MolName | [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propanoate |
| MolecularFormula | C17H13N3O4F6 |
| Smiles | N/C(/c(cc1)ccc1OC(F)(F)F)=N/OC(CCN(C=CC=C1C(F)(F)F)C1=O)=O |
| InChI | InChI=1S/C17H13F6N3O4/c18-16(19,20)12-2-1-8-26(15(12)28)9-7-13(27)30-25-14(24)10-3-5-11(6-4-10)29-17(21,22)23/h1-6,8H,7,9H2,(H2,24,25) |
| InChIK | UWTXSVRHIJYBOL-UHFFFAOYSA-N |
| TotalMolweight | 437.295 |
| Molweight | 437.295 |
| MonoisotopicMass | 437.081025 |
| CLogP | 3.4236 |
| CLogS | -4.58 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 294.7 |
| Relative PSA | 0.25928 |
| PolarSurfaceArea | 94.22 |
| Druglikeness | -9.7588 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
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1 - [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propanoate | 2 - [(E)-[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propanoate
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