Molecule

ID:29449

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₃NO₂
Molecular Mass
425.64652
Exact Mass
425.32937962
Charge
0
InChI
InChI=1S/C28H43NO2/c1-8-9-10-11-18-30-24-14-12-13-23(21-24)29-17-19-31-26-16-15-22(27(2,3)4)20-25(26)28(5,6)7/h12-16,20-21,29H,8-11,17-19H2,1-7H3
InChIKey
GHLBTPXHULRYJG-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOc1cccc(c1)NCCOc1ccc(cc1C(C)(C)C)C(C)(C)C
Isomeric Smiles
c1(cc(C(C)(C)C)ccc1OCCNc1cc(OCCCCCC)ccc1)C(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
8.228599
LogD (pH = 7.4)
8.235463
Log P
8.235551
Molar Refractivity
133.6746
Polarizability
51.780132
Polar Surface Area
30.49
Rotatable Bonds
13
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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