Molecule

ID:113739

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₃S
Molecular Mass
170.18574
Exact Mass
170.00376505
Charge
0
InChI
InChI=1S/C7H6O3S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3H,4H2,(H,9,10)
InChIKey
DFEKJNVSDUKUIR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)Cc1cccs1
Isomeric Smiles
C(=O)(C(=O)O)Cc1sccc1
Calculated Properties
JChem
Acid pKa
2.893768
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7453164
LogD (pH = 7.4)
-1.672836
Log P
1.8130951
Molar Refractivity
39.6015
Polarizability
15.21379
Polar Surface Area
54.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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