Molecule

ID:30029

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O₃
Molecular Mass
194.14754
Exact Mass
194.04399007
Charge
0
InChI
InChI=1S/C7H6N4O3/c1-3-9-7-8-2-4(6(13)14)5(12)11(7)10-3/h2H,1H3,(H,13,14)(H,8,9,10)
InChIKey
GRFFCRIIYZSEAF-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(n1)[nH]cc(c2=O)C(=O)O
Isomeric Smiles
n12c(nc(n2)C)[nH]cc(c1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9822137
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.9602405
LogD (pH = 7.4)
-3.0075164
Log P
0.5236406
Molar Refractivity
46.9197
Polarizability
16.364914
Polar Surface Area
97.11
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
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References
Bioactivity
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