Molecule

ID:11214

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂S
Molecular Mass
157.19028
Exact Mass
157.01974947
Charge
0
InChI
InChI=1S/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)
InChIKey
MQGBARXPCXAFRZ-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(c(nc(s1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1291323
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7038577
LogD (pH = 7.4)
-2.7864337
Log P
0.54204684
Molar Refractivity
37.3389
Polarizability
14.095572
Polar Surface Area
50.19
Rotatable Bonds
1
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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