4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]benzoic acid
Formula:C18H12N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]benzoic acid |
| MolecularFormula | C18H12N2O4 |
| Smiles | [O-][N+](c1cccc2nc(/C=C/c(cc3)ccc3C(O)=O)ccc12)=O |
| InChI | InChI=1S/C18H12N2O4/c21-18(22)13-7-4-12(5-8-13)6-9-14-10-11-15-16(19-14)2-1-3-17(15)20(23)24/h1-11H,(H,21,22) |
| InChIK | VNFITPXHKLAVRU-UHFFFAOYSA-N |
| TotalMolweight | 320.303 |
| Molweight | 320.303 |
| MonoisotopicMass | 320.079708 |
| CLogP | 2.8001 |
| CLogS | -4.955 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 240.65 |
| Relative PSA | 0.28062 |
| PolarSurfaceArea | 96.01 |
| Druglikeness | -6.2792 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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