Molecule

ID:120436

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₉S
Molecular Mass
332.24352
Exact Mass
331.99505085
Charge
0
InChI
InChI=1S/C10H6N2O8S.H2O/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);1H2
InChIKey
UIZIAUUSUCUWLZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O.O
Isomeric Smiles
c1([N+](=O)[O-])c(c2c(c([N+](=O)[O-])c1)ccc(S(=O)(=O)O)c2)O.O
Calculated Properties
JChem
Acid pKa
-2.865431
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-2.2185657
LogD (pH = 7.4)
-2.552657
Log P
1.7200323
Molar Refractivity
69.761
Polarizability
27.038925
Polar Surface Area
166.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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