Molecule

ID:117857

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄O
Molecular Mass
186.17014
Exact Mass
186.05416083
Charge
0
InChI
InChI=1S/C9H6N4O/c10-5-6-2-1-3-7(4-6)8-12-13-9(11)14-8/h1-4H,(H2,11,13)
InChIKey
NBSLHZOUTRJQPP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)c1cc(C#N)ccc1
Calculated Properties
JChem
Acid pKa
12.88643
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6908759
LogD (pH = 7.4)
0.6908747
Log P
0.690876
Molar Refractivity
61.9805
Polarizability
18.695192
Polar Surface Area
88.73
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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