3-[(E)-2-phenylethenyl]sulfanylpropanoic acid
Formula:C11H12O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-phenylethenyl]sulfanylpropanoic acid is a drug-like molecule.
| MolName | 3-[(E)-2-phenylethenyl]sulfanylpropanoic acid |
| MolecularFormula | C11H12O2S |
| Smiles | OC(CCS/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C11H12O2S/c12-11(13)7-9-14-8-6-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,12,13) |
| InChIK | KFDYJVLPKDVZJC-UHFFFAOYSA-N |
| TotalMolweight | 208.28 |
| Molweight | 208.28 |
| MonoisotopicMass | 208.0558 |
| CLogP | 2.0808 |
| CLogS | -2.78 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 168.87 |
| Relative PSA | 0.25836 |
| PolarSurfaceArea | 62.6 |
| Druglikeness | -0.82962 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.78571 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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