(E)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid
Formula:C9H9NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid |
| MolecularFormula | C9H9NO3 |
| Smiles | OC(/C=C/CC(N1)=CC=CC1=O)=O |
| InChI | InChI=1S/C9H9NO3/c11-8-5-1-3-7(10-8)4-2-6-9(12)13/h1-3,5-6H,4H2,(H,10,11)(H,12,13) |
| InChIK | NBDBVFGCQSKVCS-UHFFFAOYSA-N |
| TotalMolweight | 179.174 |
| Molweight | 179.174 |
| MonoisotopicMass | 179.058244 |
| CLogP | 0.1392 |
| CLogS | -1.416 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 144.78 |
| Relative PSA | 0.34977 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | 0.51167 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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