Molecule

ID:112304

General Information
Structure
MolImage
Molecular Formula
C₃₃H₅₁N
Molecular Mass
461.76474
Exact Mass
461.40215064
Charge
0
InChI
InChI=1S/C33H51N/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-25-22-27(34-26-12-7-6-8-13-26)18-20-32(25,4)31(28)19-21-33(29,30)5/h6-8,12-14,23-24,27-31,34H,9-11,15-22H2,1-5H3
InChIKey
QLUKVXBTMCXYMC-UHFFFAOYSA-N
Canonic Smiles
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)Nc1ccccc1)C)C
Isomeric Smiles
CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)Nc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
9.006792
LogD (pH = 7.4)
9.076524
Log P
9.07749
Molar Refractivity
148.607
Polarizability
58.159374
Polar Surface Area
12.03
Rotatable Bonds
7
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
No Data Available
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Molecule Details
References
Bioactivity
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