Molecule

ID:80152

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-2-4-5(9)7-3-8-6(4)10/h3H,2H2,1H3,(H2,7,8,9,10)
InChIKey
PYZFNSYJSDPLHL-UHFFFAOYSA-N
Canonic Smiles
CCc1c(O)ncnc1O
Isomeric Smiles
n1cnc(c(c1O)CC)O
Calculated Properties
JChem
Acid pKa
12.080674
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5895097
LogD (pH = 7.4)
1.589501
Log P
1.58951
Molar Refractivity
36.9533
Polarizability
13.417879
Polar Surface Area
66.24
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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