3-diazonio-6-nitro-4-oxo-1H-quinolin-2-olate
Formula:C9H4N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-diazonio-6-nitro-4-oxo-1H-quinolin-2-olate is a drug-like molecule.
| MolName | 3-diazonio-6-nitro-4-oxo-1H-quinolin-2-olate |
| MolecularFormula | C9H4N4O4 |
| Smiles | N#[N+]C(C(c(cc(cc1)[N+]([O-])=O)c1N1)=O)=C1[O-] |
| InChI | InChI=1S/C9H4N4O4/c10-12-7-8(14)5-3-4(13(16)17)1-2-6(5)11-9(7)15/h1-3H,(H-,11,14,15) |
| InChIK | AYEGPMDBVGGCNS-UHFFFAOYSA-N |
| TotalMolweight | 232.155 |
| Molweight | 232.155 |
| MonoisotopicMass | 232.023256 |
| CLogP | -2.3736 |
| CLogS | -4.188 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 167.66 |
| Relative PSA | 0.59955 |
| PolarSurfaceArea | 126.13 |
| Druglikeness | -6.4189 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; aromatic nitro |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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