Molecule

ID:10019

General Information
Structure
MolImage
Molecular Formula
C₈H₇BO₃
Molecular Mass
161.95038
Exact Mass
162.04882448
Charge
0
InChI
InChI=1S/C8H7BO3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
InChIKey
PKRRNTJIHGOMRC-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2c(o1)cccc2)O
Isomeric Smiles
o1c(cc2ccccc12)B(O)O
Calculated Properties
JChem
Acid pKa
7.534756
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8573309
LogD (pH = 7.4)
1.6229359
Log P
1.8613
Molar Refractivity
38.6979
Polarizability
17.920994
Polar Surface Area
53.6
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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