N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridine-2-carboxamide
Formula:C20H14N4O4BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridine-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridine-2-carboxamide |
| MolecularFormula | C20H14N4O4BrF |
| Smiles | [O-][N+](c(cc1)cnc1C(N/N=C\c(cc1)cc(Br)c1OCc(cc1)ccc1F)=O)=O |
| InChI | InChI=1S/C20H14BrFN4O4/c21-17-9-14(3-8-19(17)30-12-13-1-4-15(22)5-2-13)10-24-25-20(27)18-7-6-16(11-23-18)26(28)29/h1-11H,12H2,(H,25,27) |
| InChIK | PXYVMUYATFOATO-UHFFFAOYSA-N |
| TotalMolweight | 473.257 |
| Molweight | 473.257 |
| MonoisotopicMass | 472.018245 |
| CLogP | 3.5072 |
| CLogS | -5.899 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 317.92 |
| Relative PSA | 0.27491 |
| PolarSurfaceArea | 109.4 |
| Druglikeness | -4.2457 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridine-2-carboxamide | 2 - N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridine-2-carboxamide
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