Molecule

ID:131599

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄O₃
Molecular Mass
196.16342
Exact Mass
196.05964014
Charge
0
InChI
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
InChIKey
NOFNCLGCUJJPKU-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=O)[nH]c2c1c(=O)n(c(=O)[nH]2)C
Isomeric Smiles
Cn1c2c([nH]c1=O)[nH]c(=O)n(c2=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
-1.34
LogD (pH = 5.5)
-1.10
Log P
-1.10
Rotatable Bonds
0
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.50
Polar Surface Area
81.75
Polarizability
17.77
Molar Refractivity
55.42
LOG S
-1.24
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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