Molecule

ID:82355

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₄S
Molecular Mass
239.24776
Exact Mass
239.02522877
Charge
0
InChI
InChI=1S/C10H9NO4S/c1-15-10(12)8-4-2-3-5-9(8)16(13,14)7-6-11/h2-5H,7H2,1H3
InChIKey
GSBCUUXSBJVYLU-UHFFFAOYSA-N
Canonic Smiles
N#CCS(=O)(=O)c1ccccc1C(=O)OC
Isomeric Smiles
S(=O)(=O)(c1ccccc1C(=O)OC)CC#N
Calculated Properties
JChem
Acid pKa
16.504112
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.80953115
LogD (pH = 7.4)
0.80953115
Log P
0.80953115
Molar Refractivity
56.9018
Polarizability
22.50871
Polar Surface Area
84.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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