Molecule

ID:114698

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₄S
Molecular Mass
239.24776
Exact Mass
239.02522877
Charge
0
InChI
InChI=1S/C10H9NO4S/c11-3-6-16(12,13)8-1-2-9-10(7-8)15-5-4-14-9/h1-2,7H,4-6H2
InChIKey
MKLQRUHBXYASQJ-UHFFFAOYSA-N
Canonic Smiles
N#CCS(=O)(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
S(=O)(=O)(c1cc2c(OCCO2)cc1)CC#N
Calculated Properties
JChem
Acid pKa
8.726175
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.3189293
LogD (pH = 7.4)
0.29920346
Log P
0.31918672
Molar Refractivity
55.8339
Polarizability
22.401104
Polar Surface Area
76.39
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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