Molecule

ID:33054

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂S
Molecular Mass
171.21686
Exact Mass
171.03539953
Charge
0
InChI
InChI=1S/C7H9NO2S/c1-4(2)6-8-5(3-11-6)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKey
XHYVJUUPYNCLHY-UHFFFAOYSA-N
Canonic Smiles
CC(c1scc(n1)C(=O)O)C
Isomeric Smiles
c1(nc(sc1)C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.196678
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.25232524
LogD (pH = 7.4)
-1.4065211
Log P
2.0420587
Molar Refractivity
41.7927
Polarizability
15.985642
Polar Surface Area
50.19
Rotatable Bonds
2
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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