Molecule
ID:78226
General Information
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-7-4-2-1-3-6(7)8-11-10-5-12-8/h1-5H,9H2
InChIKey
UXBNRVLITCYWTQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1c1nnco1
Isomeric Smiles
o1cnnc1c1c(cccc1)N
Calculated Properties
JChem
Acid pKa
19.947256
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.15041213
LogD (pH = 7.4)
0.15052836
Log P
0.15052983
Molar Refractivity
56.7856
Polarizability
16.85625
Polar Surface Area
64.94
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
No Data Available
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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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