Molecule

ID:11210

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₄S
Molecular Mass
186.18514
Exact Mass
185.99867967
Charge
0
InChI
InChI=1S/C7H6O4S/c1-11-7(10)5-3-2-4(12-5)6(8)9/h2-3H,1H3,(H,8,9)
InChIKey
HYHZGBOWRWIEGW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(s1)C(=O)O
Isomeric Smiles
s1c(ccc1C(=O)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.273672
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5281838
LogD (pH = 7.4)
-1.7519187
Log P
1.6796265
Molar Refractivity
42.0135
Polarizability
15.974141
Polar Surface Area
63.6
Rotatable Bonds
3
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