Molecule

ID:56276

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O
Molecular Mass
137.13928
Exact Mass
137.05891186
Charge
0
InChI
InChI=1S/C6H7N3O/c7-6-8-3-4-1-2-10-5(4)9-6/h3H,1-2H2,(H2,7,8,9)
InChIKey
GKTQSMMWWKODFZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)OCC2
Isomeric Smiles
c1nc(nc2c1CCO2)N
Calculated Properties
JChem
Acid pKa
16.765789
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.32143474
LogD (pH = 7.4)
0.3755317
Log P
0.3762703
Molar Refractivity
37.455
Polarizability
13.2762785
Polar Surface Area
61.03
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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