Molecule

ID:68996

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₇S₂
Molecular Mass
319.31096
Exact Mass
318.98204363
Charge
0
InChI
InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChIKey
APRRQJCCBSJQOQ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O
Isomeric Smiles
c1c(cc(c2c(cc(cc12)S(=O)(=O)O)O)N)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-3.7404296
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.532451
LogD (pH = 7.4)
-4.590283
Log P
-2.228396
Molar Refractivity
70.4345
Polarizability
28.914528
Polar Surface Area
154.99
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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