Molecule

ID:50761

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃S
Molecular Mass
227.28012
Exact Mass
227.06161428
Charge
0
InChI
InChI=1S/C10H13NO3S/c1-2-15(12,13)8-3-4-10-9(7-8)11-5-6-14-10/h3-4,7,11H,2,5-6H2,1H3
InChIKey
XKOPINAJTBBCAH-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc2c(c1)NCCO2
Isomeric Smiles
S(=O)(=O)(c1cc2NCCOc2cc1)CC
Calculated Properties
JChem
Acid pKa
17.294855
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.46368623
LogD (pH = 7.4)
0.46610254
Log P
0.46613345
Molar Refractivity
59.4152
Polarizability
22.9503
Polar Surface Area
55.4
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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