Molecule

ID:87786

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁BrO
Molecular Mass
321.25204
Exact Mass
320.07757729
Charge
0
InChI
InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3/t11?,12?,13?,17-
InChIKey
QQAMHHZQONQBFZ-CNWXQKJRSA-N
Canonic Smiles
COc1ccc(cc1[C@]12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)Br
Isomeric Smiles
[C@H]12C[C@@H]3C[C@H](C1)C[C@](c1c(ccc(c1)Br)OC)(C3)C2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.932969
LogD (pH = 7.4)
4.932969
Log P
4.932969
Molar Refractivity
80.8521
Polarizability
31.691801
Polar Surface Area
9.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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