Molecule

ID:113554

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂S
Molecular Mass
157.19028
Exact Mass
157.01974947
Charge
0
InChI
InChI=1S/C6H7NO2S/c1-4-7-3-5(10-4)2-6(8)9/h3H,2H2,1H3,(H,8,9)
InChIKey
DVFWNODYANYNMC-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(s1)CC(=O)O
Isomeric Smiles
n1c(sc(CC(=O)O)c1)C
Calculated Properties
JChem
Acid pKa
2.7473755
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0097189
LogD (pH = 7.4)
-2.6338425
Log P
-0.09051303
Molar Refractivity
36.7988
Polarizability
14.174123
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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