Molecule

ID:79870

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃S₂
Molecular Mass
271.35582
Exact Mass
271.03368528
Charge
0
InChI
InChI=1S/C11H13NO3S2/c1-9-12(7-4-8-17(13,14)15)10-5-2-3-6-11(10)16-9/h2-3,5-6H,4,7-8H2,1H3
InChIKey
XSEOLEIVLCYZQR-UHFFFAOYSA-N
Canonic Smiles
Cc1sc2c([n+]1CCCS(=O)(=O)[O-])cccc2
Isomeric Smiles
[n+]1(c(sc2c1cccc2)C)CCCS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-1.318907
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-4.248292
LogD (pH = 7.4)
-4.248293
Log P
-3.0718942
Molar Refractivity
75.9578
Polarizability
27.700953
Polar Surface Area
61.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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