Molecule

ID:116134

General Information
Structure
Molecular Formula
C₆H₆N₄O₂
Molecular Mass
166.13744
Exact Mass
166.04907545
Charge
0
InChI
InChI=1S/C6H6N4O2/c1-3-2-4(10-12-3)5-8-9-6(7)11-5/h2H,1H3,(H2,7,9)
InChIKey
NDDNATQSRAIWNX-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1noc(c1)C
Isomeric Smiles
c1(c2noc(c2)C)oc(nn1)N
Calculated Properties
JChem
Acid pKa
11.932452
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.21526329
LogD (pH = 7.4)
-0.2152751
Log P
-0.21526311
Molar Refractivity
52.4786
Polarizability
14.758448
Polar Surface Area
90.97
Rotatable Bonds
1
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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