Molecule

ID:28728

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁NO₂
Molecular Mass
341.48704
Exact Mass
341.23547924
Charge
0
InChI
InChI=1S/C22H31NO2/c1-6-18(5)25-20-10-8-19(9-11-20)23-13-14-24-22-15-17(4)7-12-21(22)16(2)3/h7-12,15-16,18,23H,6,13-14H2,1-5H3
InChIKey
ASCXJRUFSGECED-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1ccc(cc1)NCCOc1cc(C)ccc1C(C)C)C
Isomeric Smiles
c1(c(ccc(c1)C)C(C)C)OCCNc1ccc(OC(CC)C)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.8206596
LogD (pH = 7.4)
5.9841957
Log P
5.986738
Molar Refractivity
106.1906
Polarizability
40.706314
Polar Surface Area
30.49
Rotatable Bonds
9
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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