Molecule

ID:29525

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁NO₃
Molecular Mass
357.48644
Exact Mass
357.23039386
Charge
0
InChI
InChI=1S/C22H31NO3/c1-5-24-16-17-25-19-12-10-18(11-13-19)23-14-15-26-21-9-7-6-8-20(21)22(2,3)4/h6-13,23H,5,14-17H2,1-4H3
InChIKey
KNZABIGCPONGHL-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1ccc(cc1)NCCOc1ccccc1C(C)(C)C
Isomeric Smiles
c1(C(C)(C)C)c(OCCNc2ccc(cc2)OCCOCC)cccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.620561
LogD (pH = 7.4)
4.784736
Log P
4.787291
Molar Refractivity
107.7252
Polarizability
41.454445
Polar Surface Area
39.72
Rotatable Bonds
11
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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