3-[(E)-2-phenylethenyl]sulfonylpropanoic acid
Formula:C11H12O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-phenylethenyl]sulfonylpropanoic acid is a drug-like molecule.
| MolName | 3-[(E)-2-phenylethenyl]sulfonylpropanoic acid |
| MolecularFormula | C11H12O4S |
| Smiles | OC(CCS(/C=C/c1ccccc1)(=O)=O)=O |
| InChI | InChI=1S/C11H12O4S/c12-11(13)7-9-16(14,15)8-6-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,12,13) |
| InChIK | IZGAQCWABIDBNP-UHFFFAOYSA-N |
| TotalMolweight | 240.278 |
| Molweight | 240.278 |
| MonoisotopicMass | 240.04563 |
| CLogP | 0.6081 |
| CLogS | -2.223 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 179.96 |
| Relative PSA | 0.30407 |
| PolarSurfaceArea | 79.82 |
| Druglikeness | -5.0215 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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