Molecule

ID:29547

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₅NO₂
Molecular Mass
417.583
Exact Mass
417.26677937
Charge
0
InChI
InChI=1S/C28H35NO2/c1-2-3-4-12-21-30-27-19-10-8-17-25(27)23-29-26-18-9-11-20-28(26)31-22-13-16-24-14-6-5-7-15-24/h5-11,14-15,17-20,29H,2-4,12-13,16,21-23H2,1H3
InChIKey
RJLMLIKHWQQOLG-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOc1ccccc1CNc1ccccc1OCCCc1ccccc1
Isomeric Smiles
N(Cc1c(OCCCCCC)cccc1)c1c(OCCCc2ccccc2)cccc1
Calculated Properties
JChem
Acid pKa
18.82
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
7.5066357
LogD (pH = 7.4)
7.525646
Log P
7.5258937
Molar Refractivity
130.835
Polarizability
50.416763
Polar Surface Area
30.49
Rotatable Bonds
14
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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