Molecule

ID:9988

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉NO₂
Molecular Mass
329.39176
Exact Mass
329.14157885
Charge
0
InChI
InChI=1S/C22H19NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13,16-17H2
InChIKey
JVNGVPICFBYTGS-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
Isomeric Smiles
c1c(c(ccc1CC#N)OCc1ccccc1)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.879062
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.8025465
LogD (pH = 7.4)
4.8025465
Log P
4.8025465
Molar Refractivity
98.4965
Polarizability
38.094788
Polar Surface Area
42.25
Rotatable Bonds
7
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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