Molecule

ID:89069

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₄
Molecular Mass
170.12284
Exact Mass
170.03275668
Charge
0
InChI
InChI=1S/C6H6N2O4/c1-3-2-4(9)5(8(11)12)6(10)7-3/h2H,1H3,(H2,7,9,10)
InChIKey
QIKWTNPFTOEELW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(O)cc([nH]c1=O)C
Isomeric Smiles
[nH]1c(cc(c(c1=O)[N+](=O)[O-])O)C
Calculated Properties
JChem
Acid pKa
7.044124
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.421981
LogD (pH = 7.4)
-0.9340788
Log P
-0.4097907
Molar Refractivity
41.0462
Polarizability
14.505568
Polar Surface Area
92.47
Rotatable Bonds
1
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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