Molecule

ID:28755

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇NO₃
Molecular Mass
329.43328
Exact Mass
329.19909373
Charge
0
InChI
InChI=1S/C20H27NO3/c1-15-8-9-16(2)20(12-15)24-17(3)14-21-18-6-5-7-19(13-18)23-11-10-22-4/h5-9,12-13,17,21H,10-11,14H2,1-4H3
InChIKey
WNEGJYCQETUENW-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cccc(c1)NCC(Oc1cc(C)ccc1C)C
Isomeric Smiles
c1(OC(CNc2cc(OCCOC)ccc2)C)c(ccc(c1)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.32162
LogD (pH = 7.4)
4.328753
Log P
4.3288445
Molar Refractivity
98.8119
Polarizability
37.69108
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
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Molecule Details
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References
Bioactivity
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