Molecule

ID:78440

General Information
Structure
MolImage
Molecular Formula
C₇H₇BBr₂O₃
Molecular Mass
309.74768
Exact Mass
307.88549848
Charge
0
InChI
InChI=1S/C7H7BBr2O3/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3,11-12H,1H3
InChIKey
GOAYGALQWXVCFY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(B(O)O)c(cc1Br)Br
Isomeric Smiles
Brc1c(cc(c(c1)Br)B(O)O)OC
Calculated Properties
JChem
Acid pKa
8.347183
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9700863
LogD (pH = 7.4)
2.9244673
Log P
2.9707
Molar Refractivity
52.3123
Polarizability
22.04457
Polar Surface Area
49.69
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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