Molecule

ID:28845

General Information
Structure
Molecular Formula
C₂₀H₂₇NO₂
Molecular Mass
313.43388
Exact Mass
313.20417911
Charge
0
InChI
InChI=1S/C20H27NO2/c1-4-22-19-11-9-18(10-12-19)21-15-17-7-5-6-8-20(17)23-14-13-16(2)3/h5-12,16,21H,4,13-15H2,1-3H3
InChIKey
RICPZAQITHQLOO-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NCc1ccccc1OCCC(C)C
Isomeric Smiles
c1(CNc2ccc(cc2)OCC)c(OCCC(C)C)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.7347894
LogD (pH = 7.4)
4.821652
Log P
4.8228807
Molar Refractivity
96.9616
Polarizability
37.170128
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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