Molecule

ID:89173

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₂S
Molecular Mass
142.17564
Exact Mass
142.00885043
Charge
0
InChI
InChI=1S/C6H6O2S/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
InChIKey
ZFQJFYYGUOXGRF-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)S)O
Isomeric Smiles
Sc1c(ccc(c1)O)O
Calculated Properties
JChem
Acid pKa
5.5828953
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.2110068
LogD (pH = 7.4)
0.17445073
Log P
1.4593223
Molar Refractivity
38.0296
Polarizability
14.587866
Polar Surface Area
40.46
Rotatable Bonds
0
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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