[(E)-[1-amino-2-(4-nitrophenoxy)ethylidene]amino] 3-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]propanoate
Formula:C17H15N4O6F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[1-amino-2-(4-nitrophenoxy)ethylidene]amino] 3-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]propanoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-(4-nitrophenoxy)ethylidene]amino] 3-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]propanoate |
| MolecularFormula | C17H15N4O6F3 |
| Smiles | N/C(/COc(cc1)ccc1[N+]([O-])=O)=N/OC(CCN(C=C(C(F)(F)F)C=C1)C1=O)=O |
| InChI | InChI=1S/C17H15F3N4O6/c18-17(19,20)11-1-6-15(25)23(9-11)8-7-16(26)30-22-14(21)10-29-13-4-2-12(3-5-13)24(27)28/h1-6,9H,7-8,10H2,(H2,21,22) |
| InChIK | AUIUKKQQKJVQGE-UHFFFAOYSA-N |
| TotalMolweight | 428.322 |
| Molweight | 428.322 |
| MonoisotopicMass | 428.09437 |
| CLogP | 0.9779 |
| CLogS | -3.797 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 302.67 |
| Relative PSA | 0.35296 |
| PolarSurfaceArea | 140.04 |
| Druglikeness | -13.383 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 10 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[1-amino-2-(4-nitrophenoxy)ethylidene]amino] 3-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]propanoate | 2 - [(E)-[1-amino-2-(4-nitrophenoxy)ethylidene]amino] 3-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]propanoate
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