Molecule

ID:69652

General Information
Structure
MolImage
Molecular Formula
C₆H₆BIO₂
Molecular Mass
247.82611
Exact Mass
247.95055783
Charge
0
InChI
InChI=1S/C6H6BIO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
InChIKey
REEUXWXIMNEIIN-UHFFFAOYSA-N
Canonic Smiles
Ic1cccc(c1)B(O)O
Isomeric Smiles
c1(cc(ccc1)I)B(O)O
Calculated Properties
JChem
Acid pKa
8.680331
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.630115
LogD (pH = 7.4)
2.6083205
Log P
2.6304
Molar Refractivity
43.966
Polarizability
18.743092
Polar Surface Area
40.46
Rotatable Bonds
1
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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