Molecule

ID:31940

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O₃
Molecular Mass
208.17412
Exact Mass
208.05964014
Charge
0
InChI
InChI=1S/C8H8N4O3/c1-4-9-8-10-5(3-7(14)15)2-6(13)12(8)11-4/h2H,3H2,1H3,(H,14,15)(H,9,10,11)
InChIKey
ABVLTJQRSRBKRN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(=O)n2c([nH]1)nc(n2)C
Isomeric Smiles
n12c(nc(n2)C)[nH]c(cc1=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.3407586
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.6479068
LogD (pH = 7.4)
-2.9661229
Log P
0.49856362
Molar Refractivity
52.6999
Polarizability
18.169193
Polar Surface Area
97.11
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
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Molecule Details
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References
Bioactivity
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