Molecule

ID:44532

General Information
Structure
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c10-5-7-3-4-8(6-1-2-6)11-9(7)12/h3-4,6H,1-2H2,(H,11,12)
InChIKey
BQYXOZOSMCJKKJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc([nH]c1=O)C1CC1
Isomeric Smiles
c1c([nH]c(=O)c(c1)C#N)C1CC1
Calculated Properties
JChem
Acid pKa
7.625012
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.45168927
LogD (pH = 7.4)
0.28016764
Log P
0.45456254
Molar Refractivity
46.1114
Polarizability
16.42826
Polar Surface Area
52.89
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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