6-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-oxidoquinolin-1-ium
Formula:C15H9N2O4Cl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
6-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-oxidoquinolin-1-ium is a drug-like molecule.
| MolName | 6-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-oxidoquinolin-1-ium |
| MolecularFormula | C15H9N2O4Cl |
| Smiles | [O-][N+](c1ccc(/C=C/c2ccc(cc(cc3)Cl)c3[n+]2[O-])o1)=O |
| InChI | InChI=1S/C15H9ClN2O4/c16-11-2-7-14-10(9-11)1-3-12(17(14)19)4-5-13-6-8-15(22-13)18(20)21/h1-9H |
| InChIK | JDXVZWDURSYISG-UHFFFAOYSA-N |
| TotalMolweight | 316.699 |
| Molweight | 316.699 |
| MonoisotopicMass | 316.025085 |
| CLogP | 2.9856 |
| CLogS | -8.269 |
| H Acceptors | 6 |
| TotalSurfaceArea | 224.95 |
| Relative PSA | 0.26135 |
| PolarSurfaceArea | 84.42 |
| Druglikeness | -3.402 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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