4-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxidocinnolin-2-ium
Formula:C16H11N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxidocinnolin-2-ium is a drug-like molecule.
| MolName | 4-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxidocinnolin-2-ium |
| MolecularFormula | C16H11N3O3 |
| Smiles | [O-][N+](c1ccc(/C=C/c2c[n+]([O-])nc3ccccc23)cc1)=O |
| InChI | InChI=1S/C16H11N3O3/c20-18-11-13(15-3-1-2-4-16(15)17-18)8-5-12-6-9-14(10-7-12)19(21)22/h1-11H |
| InChIK | LYOPOIDBBPJWAO-UHFFFAOYSA-N |
| TotalMolweight | 293.281 |
| Molweight | 293.281 |
| MonoisotopicMass | 293.080042 |
| CLogP | 2.5056 |
| CLogS | -5.794 |
| H Acceptors | 6 |
| TotalSurfaceArea | 218.6 |
| Relative PSA | 0.25457 |
| PolarSurfaceArea | 84.17 |
| Druglikeness | -6.6608 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxidocinnolin-2-ium | 2 - 4-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxidocinnolin-2-ium
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