(E)-4-(3-nitrophenyl)but-3-enoic acid
Formula:C10H9NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(3-nitrophenyl)but-3-enoic acid is a drug-like molecule.
| MolName | (E)-4-(3-nitrophenyl)but-3-enoic acid |
| MolecularFormula | C10H9NO4 |
| Smiles | [O-][N+](c1cc(/C=C/CC(O)=O)ccc1)=O |
| InChI | InChI=1S/C10H9NO4/c12-10(13)6-2-4-8-3-1-5-9(7-8)11(14)15/h1-5,7H,6H2,(H,12,13) |
| InChIK | ODORNFZJPJSKAP-UHFFFAOYSA-N |
| TotalMolweight | 207.184 |
| Molweight | 207.184 |
| MonoisotopicMass | 207.053159 |
| CLogP | 1.0067 |
| CLogS | -2.729 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 161.29 |
| Relative PSA | 0.35067 |
| PolarSurfaceArea | 83.12 |
| Druglikeness | -7.6793 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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