[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propanoate
Formula:C16H13N3O3ClF3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propanoate is a drug-like molecule.
| MolName | [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propanoate |
| MolecularFormula | C16H13N3O3ClF3 |
| Smiles | N/C(/c(cc1)ccc1Cl)=N/OC(CCN(C=CC=C1C(F)(F)F)C1=O)=O |
| InChI | InChI=1S/C16H13ClF3N3O3/c17-11-5-3-10(4-6-11)14(21)22-26-13(24)7-9-23-8-1-2-12(15(23)25)16(18,19)20/h1-6,8H,7,9H2,(H2,21,22) |
| InChIK | MFAVYDSBCURQJM-UHFFFAOYSA-N |
| TotalMolweight | 387.744 |
| Molweight | 387.744 |
| MonoisotopicMass | 387.059753 |
| CLogP | 2.9306 |
| CLogS | -4.293 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 270.66 |
| Relative PSA | 0.24536 |
| PolarSurfaceArea | 84.99 |
| Druglikeness | -6.1672 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propanoate | 2 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propanoate
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