Molecule

ID:63292

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O₄
Molecular Mass
168.10696
Exact Mass
168.01710662
Charge
0
InChI
InChI=1S/C6H4N2O4/c9-5(10)3-1-2-4(6(11)12)8-7-3/h1-2H,(H,9,10)(H,11,12)
InChIKey
FJPJFQGISLJONZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nn1)C(=O)O
Isomeric Smiles
c1(C(=O)O)ccc(C(=O)O)nn1
Calculated Properties
JChem
Acid pKa
2.969536
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-4.294687
LogD (pH = 7.4)
-6.884493
Log P
-0.1373301
Molar Refractivity
37.5328
Polarizability
13.503205
Polar Surface Area
100.38
Rotatable Bonds
2
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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