Molecule

ID:11232

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₆S
Molecular Mass
287.28902
Exact Mass
287.04635814
Charge
0
InChI
InChI=1S/C11H13NO6S/c1-12(7-11(13)14)19(15,16)8-2-3-9-10(6-8)18-5-4-17-9/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKey
DSJUQKNWXHWJKW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(S(=O)(=O)c1ccc2c(c1)OCCO2)C
Isomeric Smiles
S(=O)(=O)(N(CC(=O)O)C)c1cc2c(OCCO2)cc1
Calculated Properties
Provided by Enamine
CLogP
1.39
H Donor
1
Polar Surface Area
93.14
Rotatable Bonds
3
JChem
Log P
0.02
LogD (pH = 7.4)
-3.48
LogD (pH = 5.5)
-2.67
Rotatable Bonds
3
H Donor
1
H Acceptors
6
Polar Surface Area
93.14
Molar Refractivity
65
Polarizability
27.01
Acid pKa
2.74
Lipinski's Rule of Five
true
LOG S
-1.96
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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