Molecule

ID:29638

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₅NO₂
Molecular Mass
451.6838
Exact Mass
451.34502969
Charge
0
InChI
InChI=1S/C30H45NO2/c1-29(2,3)24-12-17-28(27(22-24)30(4,5)6)33-21-19-31-25-13-15-26(16-14-25)32-20-18-23-10-8-7-9-11-23/h12-17,22-23,31H,7-11,18-21H2,1-6H3
InChIKey
JSSJWEXHYYLYON-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc(ccc1OCCNc1ccc(cc1)OCCC1CCCCC1)C(C)(C)C)(C)C
Isomeric Smiles
c1(cc(C(C)(C)C)ccc1OCCNc1ccc(cc1)OCCC1CCCCC1)C(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
8.333445
LogD (pH = 7.4)
8.500798
Log P
8.503413
Molar Refractivity
141.022
Polarizability
54.73237
Polar Surface Area
30.49
Rotatable Bonds
11
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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