Molecule

ID:121082

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-8-4-7(11-12-8)6-2-1-3-10-5-6/h1-5H,9H2
InChIKey
JGYLPJJHLHRKHH-UHFFFAOYSA-N
Canonic Smiles
Nc1onc(c1)c1cccnc1
Isomeric Smiles
c1c(noc1N)c1cnccc1
Calculated Properties
JChem
Acid pKa
15.736436
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.39777917
LogD (pH = 7.4)
0.41335642
Log P
0.41355953
Molar Refractivity
44.061
Polarizability
17.50006
Polar Surface Area
64.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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