(Z)-4-hydroxy-4-(3-nitrophenyl)-2-oxobut-3-enoic acid
Formula:C10H7NO6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-4-hydroxy-4-(3-nitrophenyl)-2-oxobut-3-enoic acid is a drug-like molecule.
| MolName | (Z)-4-hydroxy-4-(3-nitrophenyl)-2-oxobut-3-enoic acid |
| MolecularFormula | C10H7NO6 |
| Smiles | [O-][N+](c1cc(/C(/O)=C/C(C(O)=O)=O)ccc1)=O |
| InChI | InChI=1S/C10H7NO6/c12-8(5-9(13)10(14)15)6-2-1-3-7(4-6)11(16)17/h1-5,12H,(H,14,15) |
| InChIK | DBNMRWDKCSKCOM-UHFFFAOYSA-N |
| TotalMolweight | 237.167 |
| Molweight | 237.167 |
| MonoisotopicMass | 237.027339 |
| CLogP | -0.7514 |
| CLogS | -1.914 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 169.84 |
| Relative PSA | 0.48693 |
| PolarSurfaceArea | 120.42 |
| Druglikeness | -11.66 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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