[4-[(Z)-[(1-oxidopyridin-1-ium-3-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
Formula:C18H13N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(1-oxidopyridin-1-ium-3-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is a drug-like molecule.
| MolName | [4-[(Z)-[(1-oxidopyridin-1-ium-3-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C18H13N3O5 |
| Smiles | [O-][n+]1cccc(C(N/N=C\c(cc2)ccc2OC(c2ccco2)=O)=O)c1 |
| InChI | InChI=1S/C18H13N3O5/c22-17(14-3-1-9-21(24)12-14)20-19-11-13-5-7-15(8-6-13)26-18(23)16-4-2-10-25-16/h1-12H,(H,20,22) |
| InChIK | JDVBKLAEZLUWSV-UHFFFAOYSA-N |
| TotalMolweight | 351.317 |
| Molweight | 351.317 |
| MonoisotopicMass | 351.085522 |
| CLogP | 2.3444 |
| CLogS | -6.462 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 266.24 |
| Relative PSA | 0.32835 |
| PolarSurfaceArea | 106.36 |
| Druglikeness | 2.898 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| 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 - [4-[(Z)-[(1-oxidopyridin-1-ium-3-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate | 2 - [4-[(Z)-[(1-oxidopyridin-1-ium-3-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
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