Molecule

ID:41256

General Information
Structure
Molecular Formula
C₆H₄O₃S
Molecular Mass
156.15916
Exact Mass
155.98811499
Charge
0
InChI
InChI=1S/C6H4O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9)
InChIKey
GIWRVUADKUVEGU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)c1cccs1
Isomeric Smiles
C(=O)(c1sccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9681025
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.826823
LogD (pH = 7.4)
-2.1207075
Log P
1.4033688
Molar Refractivity
35.1456
Polarizability
13.400285
Polar Surface Area
54.37
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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