Molecule

ID:29441

General Information
Structure
Molecular Formula
C₂₀H₂₇NO₂
Molecular Mass
313.43388
Exact Mass
313.20417911
Charge
0
InChI
InChI=1S/C20H27NO2/c1-4-22-13-14-23-20-12-8-5-9-17(20)15-21-19-11-7-6-10-18(19)16(2)3/h5-12,16,21H,4,13-15H2,1-3H3
InChIKey
WGDWPRJGNNZURT-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1ccccc1CNc1ccccc1C(C)C
Isomeric Smiles
N(c1c(C(C)C)cccc1)Cc1c(OCCOCC)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.562139
LogD (pH = 7.4)
4.5675974
Log P
4.5676675
Molar Refractivity
97.3105
Polarizability
37.107445
Polar Surface Area
30.49
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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