4-[(E)-2-carboxyethenyl]sulfanylbutanoic acid
Formula:C7H10O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-carboxyethenyl]sulfanylbutanoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-carboxyethenyl]sulfanylbutanoic acid |
| MolecularFormula | C7H10O4S |
| Smiles | OC(CCCS/C=C/C(O)=O)=O |
| InChI | InChI=1S/C7H10O4S/c8-6(9)2-1-4-12-5-3-7(10)11/h3,5H,1-2,4H2,(H,8,9)(H,10,11) |
| InChIK | ZZVSGQUJCJHNLE-UHFFFAOYSA-N |
| TotalMolweight | 190.218 |
| Molweight | 190.218 |
| MonoisotopicMass | 190.02998 |
| CLogP | 0.1425 |
| CLogS | -1.297 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 146.97 |
| Relative PSA | 0.47472 |
| PolarSurfaceArea | 99.9 |
| Druglikeness | -1.2195 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.83333 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Sp3Atoms | 6 |
| AcidicOxygens | 2 |
| StereoCon |
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