(E)-3-(1-oxidopyridin-1-ium-3-yl)prop-2-enoic acid
Formula:C8H7NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1-oxidopyridin-1-ium-3-yl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(1-oxidopyridin-1-ium-3-yl)prop-2-enoic acid |
| MolecularFormula | C8H7NO3 |
| Smiles | [O-][n+]1cccc(/C=C/C(O)=O)c1 |
| InChI | InChI=1S/C8H7NO3/c10-8(11)4-3-7-2-1-5-9(12)6-7/h1-6H,(H,10,11) |
| InChIK | AZEWUOMNUOJTII-UHFFFAOYSA-N |
| TotalMolweight | 165.148 |
| Molweight | 165.148 |
| MonoisotopicMass | 165.042594 |
| CLogP | -0.0025 |
| CLogS | -3.588 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 125.91 |
| Relative PSA | 0.32086 |
| PolarSurfaceArea | 62.76 |
| Druglikeness | -1.1993 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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