3-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
Formula:C18H17NO3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is a drug-like molecule.
| MolName | 3-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate |
| MolecularFormula | C18H17NO3S2 |
| Smiles | [O-]S(CCC[n+]1c(/C=C/c2ccccc2)sc2c1cccc2)(=O)=O |
| InChI | InChI=1S/C18H17NO3S2/c20-24(21,22)14-6-13-19-16-9-4-5-10-17(16)23-18(19)12-11-15-7-2-1-3-8-15/h1-5,7-12H,6,13-14H2 |
| InChIK | SGWJFRMAHLCKKC-UHFFFAOYSA-N |
| TotalMolweight | 359.469 |
| Molweight | 359.469 |
| MonoisotopicMass | 359.064984 |
| CLogP | -2.8873 |
| CLogS | -3.178 |
| H Acceptors | 4 |
| TotalSurfaceArea | 264.75 |
| Relative PSA | 0.24922 |
| PolarSurfaceArea | 97.7 |
| Druglikeness | -13.45 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate | 2 - 3-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
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