Molecule

ID:28759

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇NO₄
Molecular Mass
345.43268
Exact Mass
345.19400835
Charge
0
InChI
InChI=1S/C20H27NO4/c1-3-23-12-14-24-19-9-7-17(8-10-19)16-21-18-5-4-6-20(15-18)25-13-11-22-2/h4-10,15,21H,3,11-14,16H2,1-2H3
InChIKey
TVQIXAYHGFUJJE-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cccc(c1)NCc1ccc(cc1)OCCOCC
Isomeric Smiles
N(c1cc(OCCOC)ccc1)Cc1ccc(cc1)OCCOCC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.1140075
LogD (pH = 7.4)
3.117961
Log P
3.1180115
Molar Refractivity
100.6264
Polarizability
38.527058
Polar Surface Area
48.95
Rotatable Bonds
12
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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