Molecule

ID:89465

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂S
Molecular Mass
169.20098
Exact Mass
169.01974947
Charge
0
InChI
InChI=1S/C7H7NO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)
InChIKey
COPSJQVPEUUOKY-UHFFFAOYSA-N
Canonic Smiles
CSc1ncccc1C(=O)O
Isomeric Smiles
n1c(c(ccc1)C(=O)O)SC
Calculated Properties
JChem
Acid pKa
3.7100515
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.20563331
LogD (pH = 7.4)
-1.686595
Log P
1.474326
Molar Refractivity
44.2297
Polarizability
16.69104
Polar Surface Area
50.19
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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