Molecule

ID:50560

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₂
Molecular Mass
239.26922
Exact Mass
239.09462866
Charge
0
InChI
InChI=1S/C15H13NO2/c17-10-4-7-14-11-16-9-8-15(14)18-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,10,12H2
InChIKey
YFUDPXJYMLQHQO-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cnccc1OCc1ccccc1
Isomeric Smiles
c1cncc(c1OCc1ccccc1)C#CCO
Calculated Properties
JChem
Acid pKa
14.034611
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7170345
LogD (pH = 7.4)
2.0223944
Log P
2.0288694
Molar Refractivity
67.4247
Polarizability
26.574938
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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