Molecule

ID:42698

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₃S
Molecular Mass
158.17504
Exact Mass
158.00376505
Charge
0
InChI
InChI=1S/C6H6O3S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H,1H3
InChIKey
SEMVRXMFCHXUMD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1O
Isomeric Smiles
c1(c(ccs1)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.485149
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2356076
LogD (pH = 7.4)
2.2031555
Log P
2.236039
Molar Refractivity
36.9541
Polarizability
14.142338
Polar Surface Area
46.53
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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