Molecule

ID:29319

General Information
Structure
Molecular Formula
C₂₀H₂₁NO
Molecular Mass
291.38684
Exact Mass
291.1623143
Charge
0
InChI
InChI=1S/C20H21NO/c1-2-17(22-18-11-4-3-5-12-18)15-21-20-14-8-10-16-9-6-7-13-19(16)20/h3-14,17,21H,2,15H2,1H3
InChIKey
LEWQXBHVZIDSAQ-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1ccccc1)CNc1cccc2c1cccc2
Isomeric Smiles
N(c1c2c(ccc1)cccc2)CC(Oc1ccccc1)CC
Calculated Properties
JChem
Acid pKa
19.987625
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.0112996
LogD (pH = 7.4)
5.018554
Log P
5.0186477
Molar Refractivity
92.197
Polarizability
36.7489
Polar Surface Area
21.26
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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