Molecule

ID:18730

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂S₂
Molecular Mass
189.25528
Exact Mass
188.99182047
Charge
0
InChI
InChI=1S/C6H7NO2S2/c1-4-2-10-6(7-4)11-3-5(8)9/h2H,3H2,1H3,(H,8,9)
InChIKey
SMTQOYIRMDGTAY-UHFFFAOYSA-N
Canonic Smiles
Cc1csc(n1)SCC(=O)O
Isomeric Smiles
c1(nc(cs1)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.813586
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.46175072
LogD (pH = 7.4)
-2.0207043
Log P
1.2425253
Molar Refractivity
44.3223
Polarizability
17.247427
Polar Surface Area
50.19
Rotatable Bonds
3
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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