Molecule

ID:80736

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₄S
Molecular Mass
265.71388
Exact Mass
265.01755655
Charge
0
InChI
InChI=1S/C9H12ClNO4S/c1-4-15-9(12)7-5(2)8(6(3)11-7)16(10,13)14/h11H,4H2,1-3H3
InChIKey
IRBVAHDFENUACC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c(c(c1C)S(=O)(=O)Cl)C
Isomeric Smiles
S(=O)(=O)(c1c([nH]c(c1C)C(=O)OCC)C)Cl
Calculated Properties
JChem
Acid pKa
8.303337
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9921029
LogD (pH = 7.4)
1.9481745
Log P
1.9927018
Molar Refractivity
61.8533
Polarizability
24.043093
Polar Surface Area
76.23
Rotatable Bonds
4
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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