Molecule

ID:29533

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₉NO₃
Molecular Mass
391.50266
Exact Mass
391.21474379
Charge
0
InChI
InChI=1S/C25H29NO3/c1-3-21(29-23-15-13-20(2)14-16-23)19-26-24-11-7-8-12-25(24)28-18-17-27-22-9-5-4-6-10-22/h4-16,21,26H,3,17-19H2,1-2H3
InChIKey
BFEWOYCUOJYRIF-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1ccc(cc1)C)CNc1ccccc1OCCOc1ccccc1
Isomeric Smiles
N(c1c(OCCOc2ccccc2)cccc1)CC(Oc1ccc(cc1)C)CC
Calculated Properties
JChem
Acid pKa
18.970852
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.9852104
LogD (pH = 7.4)
6.0283914
Log P
6.0289707
Molar Refractivity
117.8034
Polarizability
45.526573
Polar Surface Area
39.72
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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