Molecule

ID:78279

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀BBrO₃
Molecular Mass
375.0646
Exact Mass
374.0688869
Charge
0
InChI
InChI=1S/C18H20BBrO3/c1-18(2)12-22-19(23-13-18)16-10-15(20)8-9-17(16)21-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3
InChIKey
RHSMOISSLIHEHA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)B1OCC(CO1)(C)C)OCc1ccccc1
Isomeric Smiles
O(c1ccc(cc1B1OCC(CO1)(C)C)Br)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.3935
LogD (pH = 7.4)
6.3935
Log P
6.3935
Molar Refractivity
89.9224
Polarizability
36.958958
Polar Surface Area
27.69
Rotatable Bonds
4
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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