Molecule

ID:76921

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NaO₅S
Molecular Mass
280.27269
Exact Mass
280.0381388
Charge
0
InChI
InChI=1S/C11H14O5S.Na/c1-16-10-3-2-9-7-11(12,17(13,14)15)5-4-8(9)6-10;/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKey
GFJNXQPSLNNYCJ-UHFFFAOYSA-M
Canonic Smiles
COc1ccc2c(c1)CCC(C2)(O)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
O(c1ccc2c(c1)CCC(C2)(S(=O)(=O)[O-])O)C.[Na+]
Calculated Properties
JChem
Acid pKa
-1.2078663
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1275843
LogD (pH = 7.4)
-1.1276095
Log P
1.2487944
Molar Refractivity
60.8809
Polarizability
24.694492
Polar Surface Area
86.66
Rotatable Bonds
2
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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