Molecule

ID:28440

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₄S₂
Molecular Mass
235.28066
Exact Mass
234.99729977
Charge
0
InChI
InChI=1S/C7H9NO4S2/c1-8(2)14(11,12)5-3-4-13-6(5)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKey
UGCJHSBYOHIRMG-UHFFFAOYSA-N
Canonic Smiles
CN(S(=O)(=O)c1ccsc1C(=O)O)C
Isomeric Smiles
S(=O)(=O)(c1c(C(=O)O)scc1)N(C)C
Calculated Properties
JChem
Acid pKa
3.0637374
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8070579
LogD (pH = 7.4)
-2.869426
Log P
0.597093
Molar Refractivity
52.1554
Polarizability
20.539211
Polar Surface Area
74.68
Rotatable Bonds
2
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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