Molecule

ID:53291

General Information
Structure
MolImage
Molecular Formula
C₃₃H₃₃BrO₅
Molecular Mass
589.51612
Exact Mass
588.15113616
Charge
0
InChI
InChI=1S/C33H33BrO5/c34-32-30(36-22-26-15-7-2-8-16-26)29(35-21-25-13-5-1-6-14-25)31(37-23-27-17-9-3-10-18-27)33(39-32)38-24-28-19-11-4-12-20-28/h1-20,29-33H,21-24H2/t29-,30-,31+,32+,33+/m1/s1
InChIKey
CTKLYOLUBMYRCT-ZPZOKNLESA-N
Canonic Smiles
Br[C@H]1O[C@H](OCc2ccccc2)[C@H]([C@@H]([C@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
Isomeric Smiles
[C@H]1([C@H]([C@@H]([C@H]([C@H](O1)Br)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
7.3939962
LogD (pH = 7.4)
7.3939962
Log P
7.3939962
Molar Refractivity
154.8002
Polarizability
60.985924
Polar Surface Area
46.15
Rotatable Bonds
12
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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