Molecule

ID:29601

General Information
Structure
Molecular Formula
C₂₀H₂₇NO₃
Molecular Mass
329.43328
Exact Mass
329.19909373
Charge
0
InChI
InChI=1S/C20H27NO3/c1-4-22-13-14-23-19-10-6-9-18(15-19)21-11-12-24-20-16(2)7-5-8-17(20)3/h5-10,15,21H,4,11-14H2,1-3H3
InChIKey
KSXXNQXEWPVTCY-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1cccc(c1)NCCOc1c(C)cccc1C
Isomeric Smiles
c1(c(cccc1C)C)OCCNc1cc(OCCOCC)ccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.2621813
LogD (pH = 7.4)
4.26899
Log P
4.2690773
Molar Refractivity
99.1417
Polarizability
37.69246
Polar Surface Area
39.72
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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