Molecule

ID:83672

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₃BrO₄
Molecular Mass
441.39902
Exact Mass
440.15622154
Charge
0
InChI
InChI=1S/C22H33BrO4/c1-19-7-5-14-15-6-9-22(27,17(26)12-23)21(15,3)11-16(25)18(14)20(19,2)8-4-13(24)10-19/h13-15,18,24,27H,4-12H2,1-3H3/t13?,14?,15?,18?,19-,20?,21?,22+/m1/s1
InChIKey
JLZAWPXFXHUIRQ-JPOWGYIBSA-N
Canonic Smiles
BrCC(=O)[C@@]1(O)CCC2C1(C)CC(=O)C1C2CC[C@]2(C1(C)CCC(C2)O)C
Isomeric Smiles
O=C1C2C3([C@](CC(CC3)O)(C)CCC2C2C(C1)([C@@](C(=O)CBr)(CC2)O)C)C
Calculated Properties
JChem
Acid pKa
12.647185
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.3391485
LogD (pH = 7.4)
3.339146
Log P
3.3391485
Molar Refractivity
107.1858
Polarizability
42.434353
Polar Surface Area
74.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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