Molecule
ID:50256
General Information
Molecular Formula
C₅H₇N₃O
Molecular Mass
125.12858
Exact Mass
125.05891186
Charge
0
InChI
InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)
InChIKey
PJKKQFAEFWCNAQ-UHFFFAOYSA-N
Canonic Smiles
CNc1ccnc(n1)O
Isomeric Smiles
n1c(nccc1NC)O
Calculated Properties
JChem
Acid pKa
13.343084
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.49116194
LogD (pH = 7.4)
0.49217835
Log P
0.49219182
Molar Refractivity
35.1565
Polarizability
12.167247
Polar Surface Area
58.04
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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