Molecule

ID:81709

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₃S
Molecular Mass
172.20162
Exact Mass
172.01941512
Charge
0
InChI
InChI=1S/C7H8O3S/c1-2-10-5-3-4-11-6(5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKey
FTKDCOINUAYGTC-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccsc1C(=O)O
Isomeric Smiles
s1c(c(cc1)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0791616
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.30920267
LogD (pH = 7.4)
-1.3690743
Log P
1.7428467
Molar Refractivity
41.4159
Polarizability
15.790229
Polar Surface Area
46.53
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
No Data Available
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Molecule Details
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References
Bioactivity
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