4-nitro-2-[(Z)-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenolate
Formula:C16H11N6O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-2-[(Z)-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenolate is not a drug-like molecule.
| MolName | 4-nitro-2-[(Z)-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenolate |
| MolecularFormula | C16H11N6O7 |
| Smiles | [O-]c(cc1)c(/C=N\NC(c2ccc(Cn3ncc([N+]([O-])=O)c3)o2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C16H12N6O7/c23-14-3-1-11(21(25)26)5-10(14)6-17-19-16(24)15-4-2-13(29-15)9-20-8-12(7-18-20)22(27)28/h1-8,23H,9H2,(H,19,24)/p-1 |
| InChIK | PQPABXQGXMFUSH-UHFFFAOYSA-M |
| TotalMolweight | 399.298 |
| Molweight | 399.298 |
| MonoisotopicMass | 399.068924 |
| CLogP | -1.9028 |
| CLogS | -3.608 |
| H Acceptors | 13 |
| H Donors | 1 |
| TotalSurfaceArea | 293.03 |
| Relative PSA | 0.48828 |
| PolarSurfaceArea | 187.12 |
| Druglikeness | 1.9463 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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