Molecule

ID:18199

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₂S
Molecular Mass
156.20222
Exact Mass
156.0245005
Charge
0
InChI
InChI=1S/C7H8O2S/c1-2-5-3-4-6(10-5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKey
ZVBNGIDVTPTFCL-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(s1)C(=O)O
Isomeric Smiles
c1(sc(cc1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3719888
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.51980466
LogD (pH = 7.4)
-0.7756874
Log P
2.6341395
Molar Refractivity
39.7844
Polarizability
14.984068
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation