(E)-3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid
Formula:C12H8N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid |
| MolecularFormula | C12H8N2O5 |
| Smiles | [O-][N+](c(cc1C=C2)c(/C=C/C(O)=O)cc1NC2=O)=O |
| InChI | InChI=1S/C12H8N2O5/c15-11-3-1-7-6-10(14(18)19)8(2-4-12(16)17)5-9(7)13-11/h1-6H,(H,13,15)(H,16,17) |
| InChIK | BWHNFESRPPVREE-UHFFFAOYSA-N |
| TotalMolweight | 260.205 |
| Molweight | 260.205 |
| MonoisotopicMass | 260.043323 |
| CLogP | -0.1602 |
| CLogS | -3.255 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 189.74 |
| Relative PSA | 0.42722 |
| PolarSurfaceArea | 112.22 |
| Druglikeness | -4.6965 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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