(E)-4-(5-nitrofuran-2-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
Formula:C17H10N2O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-4-(5-nitrofuran-2-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid is a drug-like molecule.
| MolName | (E)-4-(5-nitrofuran-2-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid |
| MolecularFormula | C17H10N2O6 |
| Smiles | [O-][N+](c1ccc(/C=C(/C(C(O)=O)=O)\c2nc3ccccc3cc2)o1)=O |
| InChI | InChI=1S/C17H10N2O6/c20-16(17(21)22)12(9-11-6-8-15(25-11)19(23)24)14-7-5-10-3-1-2-4-13(10)18-14/h1-9H,(H,21,22) |
| InChIK | RWQUDFPCMNQLPE-UHFFFAOYSA-N |
| TotalMolweight | 338.274 |
| Molweight | 338.274 |
| MonoisotopicMass | 338.053888 |
| CLogP | 1.2006 |
| CLogS | -4.275 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 246.3 |
| Relative PSA | 0.38441 |
| PolarSurfaceArea | 126.22 |
| Druglikeness | -9.3672 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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