Molecule

ID:16802

General Information
Structure
Molecular Formula
C₁₀H₁₂O₄S
Molecular Mass
228.26488
Exact Mass
228.04562986
Charge
0
InChI
InChI=1S/C10H12O4S/c1-8-2-4-9(5-3-8)15(13,14)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey
HXZLEMZJRUFEKH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
c1(S(=O)(=O)CCC(=O)O)ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.5419016
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7571953
LogD (pH = 7.4)
-2.1682823
Log P
1.194161
Molar Refractivity
55.8038
Polarizability
22.325275
Polar Surface Area
71.44
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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