Molecule

ID:31284

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₆S
Molecular Mass
272.27438
Exact Mass
272.0354591
Charge
0
InChI
InChI=1S/C11H12O6S/c12-11(13)3-6-18(14,15)8-1-2-9-10(7-8)17-5-4-16-9/h1-2,7H,3-6H2,(H,12,13)
InChIKey
SYGGMOZNASWJKR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
S(=O)(=O)(c1cc2c(OCCO2)cc1)CCC(=O)O
Calculated Properties
Provided by Enamine
CLogP
0.76
H Donor
1
Polar Surface Area
89.90
Rotatable Bonds
4
JChem
Log P
0.19
LogD (pH = 7.4)
-3.27
LogD (pH = 5.5)
-2.19
Rotatable Bonds
4
H Donor
1
H Acceptors
6
Polar Surface Area
89.90
Molar Refractivity
61
Polarizability
25.78
Acid pKa
3.09
Lipinski's Rule of Five
true
LOG S
-1.84
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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