Molecule

ID:102442

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆N₂O₈S
Molecular Mass
314.22824
Exact Mass
313.98448616
Charge
0
InChI
InChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,13H,(H,18,19,20)
InChIKey
FCQJEPASRCXVCB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O
Isomeric Smiles
Oc1c(cc(c2c1cc(cc2)S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-2.56
LogD (pH = 5.5)
-1.91
Log P
1.72
Rotatable Bonds
3
H Donor
2
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
-2.70
Polar Surface Area
160.88
Polarizability
26.14
Molar Refractivity
67.75
LOG S
-3.99
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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