Molecule
ID:16556
General Information
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
155.15456
Exact Mass
155.06947654
Charge
0
InChI
InChI=1S/C6H9N3O2/c1-2-3-4(10)8-6(7)9-5(3)11/h2H2,1H3,(H4,7,8,9,10,11)
InChIKey
GJIYTJHETGATKF-UHFFFAOYSA-N
Canonic Smiles
CCc1c(O)nc(nc1O)N
Isomeric Smiles
c1(c(nc(nc1O)N)O)CC
Calculated Properties
JChem
Acid pKa
13.149091
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.4393667
LogD (pH = 7.4)
1.4393692
Log P
1.43937
Molar Refractivity
41.5997
Polarizability
14.58461
Polar Surface Area
92.26
Rotatable Bonds
1
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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