Molecule

ID:29550

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₁NO₃
Molecular Mass
405.52924
Exact Mass
405.23039386
Charge
0
InChI
InChI=1S/C26H31NO3/c1-2-28-19-20-30-25-16-8-6-14-23(25)21-27-24-15-7-9-17-26(24)29-18-10-13-22-11-4-3-5-12-22/h3-9,11-12,14-17,27H,2,10,13,18-21H2,1H3
InChIKey
AYXWRIAAMWXWMY-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1ccccc1CNc1ccccc1OCCCc1ccccc1
Isomeric Smiles
N(Cc1c(OCCOCC)cccc1)c1c(OCCCc2ccccc2)cccc1
Calculated Properties
JChem
Acid pKa
18.819998
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.6034317
LogD (pH = 7.4)
5.6224422
Log P
5.62269
Molar Refractivity
123.5515
Polarizability
47.384235
Polar Surface Area
39.72
Rotatable Bonds
13
Lipinski's Rule of Five
false
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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