[2-nitro-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
Formula:C18H12N4O6
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
[2-nitro-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate is a drug-like molecule.
| MolName | [2-nitro-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C18H12N4O6 |
| Smiles | [O-][N+](c(cc(/C=N\NC(c1ccncc1)=O)cc1)c1OC(c1ccco1)=O)=O |
| InChI | InChI=1S/C18H12N4O6/c23-17(13-5-7-19-8-6-13)21-20-11-12-3-4-15(14(10-12)22(25)26)28-18(24)16-2-1-9-27-16/h1-11H,(H,21,23) |
| InChIK | VUXZGSZOGIYYDH-UHFFFAOYSA-N |
| TotalMolweight | 380.315 |
| Molweight | 380.315 |
| MonoisotopicMass | 380.075686 |
| CLogP | 1.8983 |
| CLogS | -4.538 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 286.62 |
| Relative PSA | 0.39966 |
| PolarSurfaceArea | 139.61 |
| Druglikeness | -0.7973 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-nitro-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate | 2 - [2-nitro-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
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