Molecule

ID:39734

General Information
Structure
Molecular Formula
C₁₇H₁₂N₂O
Molecular Mass
260.28998
Exact Mass
260.09496301
Charge
0
InChI
InChI=1S/C17H12N2O/c18-11-14-15(12-7-3-1-4-8-12)16(20-17(14)19)13-9-5-2-6-10-13/h1-10H,19H2
InChIKey
BPFMLOQVCKVCAT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)oc(c1c1ccccc1)c1ccccc1
Isomeric Smiles
c1(c(c(oc1N)c1ccccc1)c1ccccc1)C#N
Calculated Properties
JChem
Acid pKa
16.830301
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4444044
LogD (pH = 7.4)
3.4444044
Log P
3.4444044
Molar Refractivity
78.3966
Polarizability
32.20141
Polar Surface Area
62.95
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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