Molecule
ID:53180
General Information
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-2-10-5-3-8-6(7)9-4-5/h3-4H,2H2,1H3,(H2,7,8,9)
InChIKey
NGWGYIGTWBAKAN-UHFFFAOYSA-N
Canonic Smiles
CCOc1cnc(nc1)N
Isomeric Smiles
c1c(cnc(n1)N)OCC
Calculated Properties
JChem
Acid pKa
17.633083
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.09767763
LogD (pH = 7.4)
0.09871892
Log P
0.09873221
Molar Refractivity
38.5805
Polarizability
14.06359
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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