Molecule

ID:12688

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₃
Molecular Mass
240.21422
Exact Mass
240.05349213
Charge
0
InChI
InChI=1S/C13H8N2O3/c14-6-9-11(10-2-1-4-17-10)12(18-13(9)15)8-3-5-16-7-8/h1-5,7H,15H2
InChIKey
VIGZRBKUIWAODQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)oc(c1c1ccco1)c1ccoc1
Isomeric Smiles
c1(c(c(oc1N)c1ccoc1)c1ccco1)C#N
Calculated Properties
JChem
Acid pKa
16.384882
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6448966
LogD (pH = 7.4)
1.6448966
Log P
1.6448966
Molar Refractivity
63.3009
Polarizability
25.816326
Polar Surface Area
89.23
Rotatable Bonds
2
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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