Molecule

ID:41568

General Information
Structure
Molecular Formula
C₇H₈O₃S
Molecular Mass
172.20162
Exact Mass
172.01941512
Charge
0
InChI
InChI=1S/C7H8O3S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5,8H,1H3
InChIKey
ZWTZHHHSRDUVRT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1c(O)cccc1)C
Calculated Properties
JChem
Acid pKa
7.7645245
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1576538
LogD (pH = 7.4)
1.005657
Log P
1.159989
Molar Refractivity
42.0425
Polarizability
16.94687
Polar Surface Area
54.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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