Molecule

ID:88462

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂S
Molecular Mass
169.20098
Exact Mass
169.01974947
Charge
0
InChI
InChI=1S/C7H7NO2S/c9-7(10)5-3-11-6(8-5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
InChIKey
YSKWMYLRGKBHQR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)C1CC1
Isomeric Smiles
s1cc(C(=O)O)nc1C1CC1
Calculated Properties
JChem
Acid pKa
3.1949644
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7163099
LogD (pH = 7.4)
-1.8702952
Log P
1.5783328
Molar Refractivity
39.9905
Polarizability
15.284206
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
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References
Bioactivity
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