2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanesulfonic acid
Formula:C15H16NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanesulfonic acid is a drug-like molecule.
| MolName | 2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanesulfonic acid |
| MolecularFormula | C15H16NO3S |
| Smiles | OS(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/p+1 |
| InChIK | NTHYLTRINRHSCI-UHFFFAOYSA-O |
| TotalMolweight | 290.362 |
| Molweight | 290.362 |
| MonoisotopicMass | 290.085089 |
| CLogP | -3.1022 |
| CLogS | -1.849 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 219.27 |
| Relative PSA | 0.20267 |
| PolarSurfaceArea | 66.63 |
| Druglikeness | -8.3909 |
| 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 |
Click to Load Molecule:
1 - 2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanesulfonic acid | 2 - 2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanesulfonic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off