Molecule

ID:28707

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO₂
Molecular Mass
327.46046
Exact Mass
327.21982917
Charge
0
InChI
InChI=1S/C21H29NO2/c1-15(2)18-10-12-19(13-11-18)24-17(5)14-22-20-8-6-7-9-21(20)23-16(3)4/h6-13,15-17,22H,14H2,1-5H3
InChIKey
KJMUGYSPRLCNRN-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)C(C)C)CNc1ccccc1OC(C)C
Isomeric Smiles
c1(OC(C)C)c(NCC(Oc2ccc(cc2)C(C)C)C)cccc1
Calculated Properties
JChem
Acid pKa
18.984598
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.3268223
LogD (pH = 7.4)
5.3668346
Log P
5.3673697
Molar Refractivity
101.0442
Polarizability
38.940823
Polar Surface Area
30.49
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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