Molecule

ID:87781

General Information
Structure
MolImage
Molecular Formula
C₇H₈BBrO₃
Molecular Mass
230.85162
Exact Mass
229.97498652
Charge
0
InChI
InChI=1S/C7H8BBrO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,10-11H,1H3
InChIKey
WTSXKEODVUFEMR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)cc(c1)B(O)O
Isomeric Smiles
B(c1cc(cc(c1)OC)Br)(O)O
Calculated Properties
JChem
Acid pKa
8.574131
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.178536
LogD (pH = 7.4)
2.1508968
Log P
2.1789
Molar Refractivity
44.6895
Polarizability
18.94515
Polar Surface Area
49.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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