2-[(E)-2-carboxyethenyl]sulfanylbenzoic acid
Formula:C10H8O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-carboxyethenyl]sulfanylbenzoic acid is a drug-like molecule.
| MolName | 2-[(E)-2-carboxyethenyl]sulfanylbenzoic acid |
| MolecularFormula | C10H8O4S |
| Smiles | OC(/C=C/Sc(cccc1)c1C(O)=O)=O |
| InChI | InChI=1S/C10H8O4S/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-6H,(H,11,12)(H,13,14) |
| InChIK | ONAAIWDZSUXJJZ-UHFFFAOYSA-N |
| TotalMolweight | 224.236 |
| Molweight | 224.236 |
| MonoisotopicMass | 224.01433 |
| CLogP | 1.0055 |
| CLogS | -2.4 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 165.45 |
| Relative PSA | 0.4217 |
| PolarSurfaceArea | 99.9 |
| Druglikeness | -0.16 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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