Molecule

ID:65858

General Information
Structure
MolImage
Molecular Formula
C₈H₈BNO₂
Molecular Mass
160.96562
Exact Mass
161.0648089
Charge
0
InChI
InChI=1S/C8H8BNO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10-12H
InChIKey
USJUQEVUEBCLLR-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc2c1cc[nH]2)O
Isomeric Smiles
c1ccc2c(c1B(O)O)cc[nH]2
Calculated Properties
JChem
Acid pKa
8.598912
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.7408562
LogD (pH = 7.4)
1.7147021
Log P
1.7412
Molar Refractivity
41.69
Polarizability
18.765385
Polar Surface Area
56.25
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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