(E)-2-(1-oxidopyridin-1-ium-3-yl)-3-phenylprop-2-enoic acid
Formula:C14H11NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1-oxidopyridin-1-ium-3-yl)-3-phenylprop-2-enoic acid is a drug-like molecule.
| MolName | (E)-2-(1-oxidopyridin-1-ium-3-yl)-3-phenylprop-2-enoic acid |
| MolecularFormula | C14H11NO3 |
| Smiles | [O-][n+]1cccc(/C(/C(O)=O)=C\c2ccccc2)c1 |
| InChI | InChI=1S/C14H11NO3/c16-14(17)13(9-11-5-2-1-3-6-11)12-7-4-8-15(18)10-12/h1-10H,(H,16,17) |
| InChIK | WBXRKAFBCHBMJK-UHFFFAOYSA-N |
| TotalMolweight | 241.245 |
| Molweight | 241.245 |
| MonoisotopicMass | 241.073894 |
| CLogP | 1.3343 |
| CLogS | -4.545 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 183.88 |
| Relative PSA | 0.21971 |
| PolarSurfaceArea | 62.76 |
| Druglikeness | -1.0592 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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