Molecule

ID:67971

General Information
Structure
Molecular Formula
C₄H₆N₄O
Molecular Mass
126.11664
Exact Mass
126.05416083
Charge
0
InChI
InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)
InChIKey
PWRHKLKFADDKHS-UHFFFAOYSA-N
Canonic Smiles
Nc1c(N)ncnc1O
Isomeric Smiles
c1nc(c(c(n1)O)N)N
Calculated Properties
JChem
Acid pKa
13.094067
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.7228647
LogD (pH = 7.4)
-0.72276884
Log P
-0.7227667
Molar Refractivity
34.731
Polarizability
11.511085
Polar Surface Area
98.05
Rotatable Bonds
0
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
No Data Available
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Molecule Details
References
Bioactivity
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