Molecule

ID:28967

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇NO₃
Molecular Mass
329.43328
Exact Mass
329.19909373
Charge
0
InChI
InChI=1S/C20H27NO3/c1-5-15(2)17-8-6-7-9-19(17)24-13-12-21-18-14-16(22-3)10-11-20(18)23-4/h6-11,14-15,21H,5,12-13H2,1-4H3
InChIKey
OUYGIWBPFXUYPR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)NCCOc1ccccc1C(CC)C)OC
Isomeric Smiles
c1(cc(ccc1OC)OC)NCCOc1c(C(CC)C)cccc1
Calculated Properties
JChem
Acid pKa
18.283094
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.4510636
LogD (pH = 7.4)
4.4641395
Log P
4.4643087
Molar Refractivity
98.5222
Polarizability
37.751842
Polar Surface Area
39.72
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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