Molecule

ID:70336

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₃S
Molecular Mass
175.20556
Exact Mass
175.03031415
Charge
0
InChI
InChI=1S/C6H6O3S.H3N/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);1H3
InChIKey
WWLOCCUNZXBJFR-UHFFFAOYSA-N
Canonic Smiles
[O-]S(=O)(=O)c1ccccc1.[NH4+]
Isomeric Smiles
[NH4+].c1(ccccc1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.3604202
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.2222449
LogD (pH = 7.4)
-1.2222463
Log P
1.1541525
Molar Refractivity
35.5588
Polarizability
14.861816
Polar Surface Area
57.2
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
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Molecule Details
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References
Bioactivity
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