Molecule

ID:103013

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₆S₂
Molecular Mass
303.31156
Exact Mass
302.98712901
Charge
0
InChI
InChI=1S/C10H9NO6S2/c11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
InChIKey
YAIKCRUPEVOINQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O
Isomeric Smiles
Nc1ccc2c(cccc2S(=O)(=O)O)c1S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-3.8431506
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-4.238783
LogD (pH = 7.4)
-4.256951
Log P
-1.7355655
Molar Refractivity
68.4536
Polarizability
28.24948
Polar Surface Area
134.76
Rotatable Bonds
2
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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