Molecule

ID:14427

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/h2,13H,3H2,1H3,(H,14,15)
InChIKey
NLZDCLOBXMWJMM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)n2c(n1)nc(n2)CC(=O)O
Isomeric Smiles
c12n(c(cc(n2)C)O)nc(n1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1997886
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.6484617
LogD (pH = 7.4)
-2.9299333
Log P
0.63326323
Molar Refractivity
60.3991
Polarizability
18.27905
Polar Surface Area
100.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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