Molecule

ID:33882

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₄S₂
Molecular Mass
221.25408
Exact Mass
220.98164971
Charge
0
InChI
InChI=1S/C6H7NO4S2/c1-11-6(8)5-4(2-3-12-5)13(7,9)10/h2-3H,1H3,(H2,7,9,10)
InChIKey
PMXNPOJHBQDJKS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1S(=O)(=O)N
Isomeric Smiles
c1(S(=O)(=O)N)c(C(=O)OC)scc1
Calculated Properties
JChem
Acid pKa
8.773446
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.49543
LogD (pH = 7.4)
0.4797245
Log P
0.4956349
Molar Refractivity
47.1311
Polarizability
18.961975
Polar Surface Area
86.46
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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