Molecule

ID:42896

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₅S
Molecular Mass
230.2377
Exact Mass
230.02489442
Charge
0
InChI
InChI=1S/C9H10O5S/c1-15(12,13)8-5-3-2-4-7(8)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
CNDIFRPPAKQQBG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccccc1S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1c(OCC(=O)O)cccc1)C
Calculated Properties
JChem
Acid pKa
2.7512388
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.5490859
LogD (pH = 7.4)
-3.3638062
Log P
0.1338664
Molar Refractivity
52.6094
Polarizability
21.306355
Polar Surface Area
80.67
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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