Molecule

ID:9927

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO
Molecular Mass
223.26982
Exact Mass
223.09971404
Charge
0
InChI
InChI=1S/C15H13NO/c16-11-10-14-8-4-5-9-15(14)17-12-13-6-2-1-3-7-13/h1-9H,10,12H2
InChIKey
WAQPXLOPRNLIGZ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccccc1OCc1ccccc1
Isomeric Smiles
c1ccc(c(c1)CC#N)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.725006
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2357447
LogD (pH = 7.4)
3.2357447
Log P
3.2357447
Molar Refractivity
67.4207
Polarizability
25.980045
Polar Surface Area
33.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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