Molecule

ID:50540

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₂
Molecular Mass
239.26922
Exact Mass
239.09462866
Charge
0
InChI
InChI=1S/C15H13NO2/c17-11-5-8-14-15(9-4-10-16-14)18-12-13-6-2-1-3-7-13/h1-4,6-7,9-10,17H,11-12H2
InChIKey
COBXXSXAUUFNMC-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1ncccc1OCc1ccccc1
Isomeric Smiles
c1cnc(c(c1)OCc1ccccc1)C#CCO
Calculated Properties
JChem
Acid pKa
13.919186
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4109278
LogD (pH = 7.4)
2.4146717
Log P
2.4147198
Molar Refractivity
67.0527
Polarizability
26.581087
Polar Surface Area
42.35
Rotatable Bonds
5
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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