Molecule

ID:36721

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₃S₂
Molecular Mass
205.25468
Exact Mass
204.98673509
Charge
0
InChI
InChI=1S/C6H7NO3S2/c1-11-6-7-5(10)3(12-6)2-4(8)9/h3H,2H2,1H3,(H,8,9)
InChIKey
CDLKLJAEUQODBU-UHFFFAOYSA-N
Canonic Smiles
CSC1=NC(=O)C(S1)CC(=O)O
Isomeric Smiles
S1C(C(=O)N=C1SC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7175093
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.86467797
LogD (pH = 7.4)
-2.3811278
Log P
0.9172124
Molar Refractivity
47.1686
Polarizability
18.677624
Polar Surface Area
66.73
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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