Molecule

ID:65497

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O₄
Molecular Mass
168.10696
Exact Mass
168.01710662
Charge
0
InChI
InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)
InChIKey
ZUCRGHABDDWQPY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nccnc1C(=O)O
Isomeric Smiles
c1(c(nccn1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6486318
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-4.875164
LogD (pH = 7.4)
-7.1664104
Log P
-0.37523258
Molar Refractivity
35.5126
Polarizability
13.497904
Polar Surface Area
100.38
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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