Molecule

ID:29595

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇NO₃
Molecular Mass
329.43328
Exact Mass
329.19909373
Charge
0
InChI
InChI=1S/C20H27NO3/c1-4-22-14-15-23-19-11-6-5-10-18(19)21-12-13-24-20-16(2)8-7-9-17(20)3/h5-11,21H,4,12-15H2,1-3H3
InChIKey
ZGNWPAYBBVUKEM-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1ccccc1NCCOc1c(C)cccc1C
Isomeric Smiles
c1(c(cccc1C)C)OCCNc1c(OCCOCC)cccc1
Calculated Properties
JChem
Acid pKa
19.202772
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.2299857
LogD (pH = 7.4)
4.268563
Log P
4.2690773
Molar Refractivity
99.1417
Polarizability
37.693443
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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