Molecule

ID:121552

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O₃
Molecular Mass
208.17412
Exact Mass
208.05964014
Charge
0
InChI
InChI=1S/C8H8N4O3/c1-4-2-6(13)12-8(9-4)10-5(11-12)3-7(14)15/h2H,3H2,1H3,(H,14,15)(H,9,10,11)
InChIKey
CGAFFDYYFREHLJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)n2c([nH]1)nc(n2)CC(=O)O
Isomeric Smiles
n12c(nc(n1)CC(=O)O)[nH]c(cc2=O)C
Calculated Properties
JChem
Acid pKa
3.2404044
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.2763436
LogD (pH = 7.4)
-2.5216334
Log P
0.9658463
Molar Refractivity
53.0086
Polarizability
18.237131
Polar Surface Area
97.11
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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