Molecule

ID:34115

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂S
Molecular Mass
171.21686
Exact Mass
171.03539953
Charge
0
InChI
InChI=1S/C7H9NO2S/c1-3-5-6(7(9)10)11-4(2)8-5/h3H2,1-2H3,(H,9,10)
InChIKey
VANMGYYUWZXKPW-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(sc1C(=O)O)C
Isomeric Smiles
s1c(nc(c1C(=O)O)CC)C
Calculated Properties
JChem
Acid pKa
3.118559
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.008524
LogD (pH = 7.4)
-2.0866954
Log P
1.2546839
Molar Refractivity
41.9658
Polarizability
15.910924
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
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Molecule Details
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References
Bioactivity
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