Molecule

ID:29454

General Information
Structure
Molecular Formula
C₂₀H₂₇NO₃
Molecular Mass
329.43328
Exact Mass
329.19909373
Charge
0
InChI
InChI=1S/C20H27NO3/c1-4-5-13-23-20-8-6-7-17(14-20)21-15-16(2)24-19-11-9-18(22-3)10-12-19/h6-12,14,16,21H,4-5,13,15H2,1-3H3
InChIKey
WOFLLZUGSBYOCQ-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1cccc(c1)NCC(Oc1ccc(cc1)OC)C
Isomeric Smiles
N(c1cc(OCCCC)ccc1)CC(Oc1ccc(cc1)OC)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.507921
LogD (pH = 7.4)
4.5151124
Log P
4.515205
Molar Refractivity
98.0228
Polarizability
37.829346
Polar Surface Area
39.72
Rotatable Bonds
10
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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