Molecule

ID:114454

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-4-5(2)7-3-8-6(4)9/h3H,1-2H3,(H,7,8,9)
InChIKey
HKZKHJGXIOEURG-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C)ncnc1O
Isomeric Smiles
c1(c(ncnc1C)O)C
Calculated Properties
JChem
Acid pKa
12.988364
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.98540765
LogD (pH = 7.4)
0.98541796
Log P
0.9854192
Molar Refractivity
34.6494
Polarizability
12.688903
Polar Surface Area
46.01
Rotatable Bonds
0
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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