Molecule

ID:28722

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO₂
Molecular Mass
327.46046
Exact Mass
327.21982917
Charge
0
InChI
InChI=1S/C21H29NO2/c1-16(2)12-13-23-20-10-8-18(9-11-20)15-22-19-6-5-7-21(14-19)24-17(3)4/h5-11,14,16-17,22H,12-13,15H2,1-4H3
InChIKey
VNGVMPYHEOHFER-UHFFFAOYSA-N
Canonic Smiles
CC(CCOc1ccc(cc1)CNc1cccc(c1)OC(C)C)C
Isomeric Smiles
c1c(OC(C)C)cccc1NCc1ccc(cc1)OCCC(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.2354608
LogD (pH = 7.4)
5.239405
Log P
5.2394557
Molar Refractivity
101.3804
Polarizability
39.016697
Polar Surface Area
30.49
Rotatable Bonds
9
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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