2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanesulfonate
Formula:C15H15NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanesulfonate is a drug-like molecule.
| MolName | 2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanesulfonate |
| MolecularFormula | C15H15NO3S |
| Smiles | [O-]S(CC[n+]1ccc(/C=C/c2ccccc2)cc1)(=O)=O |
| InChI | InChI=1S/C15H15NO3S/c17-20(18,19)13-12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-11H,12-13H2 |
| InChIK | NTHYLTRINRHSCI-UHFFFAOYSA-N |
| TotalMolweight | 289.354 |
| Molweight | 289.354 |
| MonoisotopicMass | 289.077264 |
| CLogP | -4.3498 |
| CLogS | -1.849 |
| H Acceptors | 4 |
| TotalSurfaceArea | 220.45 |
| Relative PSA | 0.20694 |
| PolarSurfaceArea | 69.46 |
| Druglikeness | -13.53 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanesulfonate | 2 - 2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanesulfonate
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