[(E)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 2-chloro-4,5-difluorobenzoate
Formula:C19H10N3O4ClF2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
[(E)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 2-chloro-4,5-difluorobenzoate is a drug-like molecule.
| MolName | [(E)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 2-chloro-4,5-difluorobenzoate |
| MolecularFormula | C19H10N3O4ClF2 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/c1ccncc1)=N\OC(c(cc(c(F)c1)F)c1Cl)=O)=O |
| InChI | InChI=1S/C19H10ClF2N3O4/c20-15-10-17(22)16(21)9-14(15)19(26)29-24-18(12-5-7-23-8-6-12)11-1-3-13(4-2-11)25(27)28/h1-10H |
| InChIK | JEPXVYDENRTTHI-UHFFFAOYSA-N |
| TotalMolweight | 417.754 |
| Molweight | 417.754 |
| MonoisotopicMass | 417.03279 |
| CLogP | 3.9999 |
| CLogS | -6.576 |
| H Acceptors | 7 |
| TotalSurfaceArea | 294.05 |
| Relative PSA | 0.25826 |
| PolarSurfaceArea | 97.37 |
| Druglikeness | -8.9205 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; polyhalo aromatic ring |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 2-chloro-4,5-difluorobenzoate | 2 - [(E)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 2-chloro-4,5-difluorobenzoate
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