2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
Formula:C17H14NO2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid |
| MolecularFormula | C17H14NO2S |
| Smiles | OC(C[n+]1c(/C=C/c2ccccc2)sc2c1cccc2)=O |
| InChI | InChI=1S/C17H13NO2S/c19-17(20)12-18-14-8-4-5-9-15(14)21-16(18)11-10-13-6-2-1-3-7-13/h1-11H,12H2/p+1 |
| InChIK | LRMJTCXLVASRQJ-UHFFFAOYSA-O |
| TotalMolweight | 296.369 |
| Molweight | 296.369 |
| MonoisotopicMass | 296.074524 |
| CLogP | -1.0701 |
| CLogS | -3.159 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 225.22 |
| Relative PSA | 0.21872 |
| PolarSurfaceArea | 69.42 |
| Druglikeness | -0.071361 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid | 2 - 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
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