Molecule

ID:54825

General Information
Structure
Molecular Formula
C₈H₁₀N₂O₄S
Molecular Mass
230.241
Exact Mass
230.03612781
Charge
0
InChI
InChI=1S/C8H10N2O4S/c1-14-8(11)10-6-2-4-7(5-3-6)15(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)
InChIKey
JQWKTXIPRZXRJP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Nc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1ccc(NC(=O)OC)cc1)N
Calculated Properties
JChem
Acid pKa
10.209281
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.43627056
LogD (pH = 7.4)
0.43568152
Log P
0.43627807
Molar Refractivity
54.7025
Polarizability
21.298439
Polar Surface Area
98.49
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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