N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
Formula:C14H10N4O5F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide |
| MolecularFormula | C14H10N4O5F2 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(c(cc2)cc[n+]2[O-])=O)c1OC(F)F)=O |
| InChI | InChI=1S/C14H10F2N4O5/c15-14(16)25-12-2-1-11(20(23)24)7-10(12)8-17-18-13(21)9-3-5-19(22)6-4-9/h1-8,14H,(H,18,21) |
| InChIK | UFHDLNJBEYFNIL-UHFFFAOYSA-N |
| TotalMolweight | 352.252 |
| Molweight | 352.252 |
| MonoisotopicMass | 352.061927 |
| CLogP | 0.973 |
| CLogS | -6.392 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 247.91 |
| Relative PSA | 0.36582 |
| PolarSurfaceArea | 121.97 |
| Druglikeness | -3.6419 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide | 2 - N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
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