Molecule
ID:83681
General Information
Molecular Formula
C₂₁H₂₉BrO₃
Molecular Mass
409.35716
Exact Mass
408.13000679
Charge
0
InChI
InChI=1S/C21H29BrO3/c1-12(23)25-14-6-8-20(2)13(10-14)4-5-15-16(20)7-9-21(3)17(15)11-18(22)19(21)24/h4,14-18H,5-11H2,1-3H3
InChIKey
SMJCXQBAPTXOIC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CC(C2=O)Br)C)C1)C
Isomeric Smiles
O=C1C2(C(C3CC=C4C(C3CC2)(CCC(C4)OC(=O)C)C)CC1Br)C
Calculated Properties
JChem
Acid pKa
17.856968
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.471852
LogD (pH = 7.4)
4.471852
Log P
4.471852
Molar Refractivity
101.3371
Polarizability
39.757042
Polar Surface Area
43.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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