Molecule

ID:29583

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₇NO₂
Molecular Mass
431.60958
Exact Mass
431.28242943
Charge
0
InChI
InChI=1S/C29H37NO2/c1-28(2,3)23-16-17-26(24(20-23)29(4,5)6)31-19-18-30-25-14-10-11-15-27(25)32-21-22-12-8-7-9-13-22/h7-17,20,30H,18-19,21H2,1-6H3
InChIKey
CQTNPANULKCZOD-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc(ccc1OCCNc1ccccc1OCc1ccccc1)C(C)(C)C)(C)C
Isomeric Smiles
c1(cc(C(C)(C)C)ccc1OCCNc1c(OCc2ccccc2)cccc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
19.179403
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
7.709108
LogD (pH = 7.4)
7.74649
Log P
7.746988
Molar Refractivity
135.2116
Polarizability
52.17731
Polar Surface Area
30.49
Rotatable Bonds
10
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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