Molecule

ID:28670

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)
InChIKey
WHEQVHAIRSPYDK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(n1)O
Isomeric Smiles
c1(cc(nc(n1)O)C)C
Calculated Properties
JChem
Acid pKa
13.867689
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.68768686
LogD (pH = 7.4)
0.6876962
Log P
0.6876965
Molar Refractivity
33.8322
Polarizability
12.692459
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
No Data Available
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Molecule Details
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References
Bioactivity
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