Molecule

ID:103247

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₆S
Molecular Mass
319.37394
Exact Mass
319.1089584
Charge
0
InChI
InChI=1S/C13H21NO6S/c1-4-14(8-11(15)9-21(16,17)18)10-5-12(19-2)7-13(6-10)20-3/h5-7,11,15H,4,8-9H2,1-3H3,(H,16,17,18)
InChIKey
BTIDJAQNJLWPTI-UHFFFAOYSA-N
Canonic Smiles
CCN(c1cc(OC)cc(c1)OC)CC(CS(=O)(=O)O)O
Isomeric Smiles
CCN(CC(O)CS(=O)(=O)O)c1cc(OC)cc(OC)c1
Calculated Properties
JChem
Acid pKa
-1.2287395
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.8629527
LogD (pH = 7.4)
-1.8636787
Log P
-0.55965614
Molar Refractivity
78.8104
Polarizability
31.064665
Polar Surface Area
96.3
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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