3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
Formula:C16H18NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is a drug-like molecule.
| MolName | 3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid |
| MolecularFormula | C16H18NO3S |
| Smiles | OS(CCC[n+]1ccc(/C=C/c2ccccc2)cc1)(=O)=O |
| InChI | InChI=1S/C16H17NO3S/c18-21(19,20)14-4-11-17-12-9-16(10-13-17)8-7-15-5-2-1-3-6-15/h1-3,5-10,12-13H,4,11,14H2/p+1 |
| InChIK | RQSIRILOMAETEH-UHFFFAOYSA-O |
| TotalMolweight | 304.389 |
| Molweight | 304.389 |
| MonoisotopicMass | 304.100739 |
| CLogP | -2.6478 |
| CLogS | -2.119 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 233.03 |
| Relative PSA | 0.19071 |
| PolarSurfaceArea | 66.63 |
| Druglikeness | -10.364 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid | 2 - 3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off