Molecule

ID:28847

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁NO₂
Molecular Mass
341.48704
Exact Mass
341.23547924
Charge
0
InChI
InChI=1S/C22H31NO2/c1-5-17(4)21-10-8-9-11-22(21)25-19(6-2)16-23-18-12-14-20(15-13-18)24-7-3/h8-15,17,19,23H,5-7,16H2,1-4H3
InChIKey
PNUPFAUTABSNGH-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NCC(Oc1ccccc1C(CC)C)CC
Isomeric Smiles
c1(c(C(CC)C)cccc1)OC(CNc1ccc(cc1)OCC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.730162
LogD (pH = 7.4)
5.9149346
Log P
5.9178853
Molar Refractivity
105.7504
Polarizability
40.785965
Polar Surface Area
30.49
Rotatable Bonds
10
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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