Molecule
ID:66805
General Information
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-2-10-6-5(7)8-3-4-9-6/h3-4H,2H2,1H3,(H2,7,8)
InChIKey
ZULCYKWRRGZJJR-UHFFFAOYSA-N
Canonic Smiles
CCOc1nccnc1N
Isomeric Smiles
c1(c(nccn1)OCC)N
Calculated Properties
JChem
Acid pKa
17.657005
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.09690687
LogD (pH = 7.4)
0.097025245
Log P
0.09702676
Molar Refractivity
38.2834
Polarizability
14.064778
Polar Surface Area
61.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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