Molecule

ID:17488

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₆S
Molecular Mass
287.28902
Exact Mass
287.04635814
Charge
0
InChI
InChI=1S/C11H13NO6S/c13-11(14)7-12-19(15,16)8-2-3-9-10(6-8)18-5-1-4-17-9/h2-3,6,12H,1,4-5,7H2,(H,13,14)
InChIKey
ZVINSZVTNOMIMT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2
Isomeric Smiles
c1(S(=O)(=O)NCC(=O)O)cc2c(cc1)OCCCO2
Calculated Properties
JChem
Acid pKa
2.5065691
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-3.0289078
LogD (pH = 7.4)
-3.6575758
Log P
-0.14597178
Molar Refractivity
65.02
Polarizability
26.145409
Polar Surface Area
101.93
Rotatable Bonds
3
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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