Molecule

ID:12414

General Information
Structure
MolImage
Molecular Formula
C₉H₈BNO₂
Molecular Mass
172.97632
Exact Mass
173.0648089
Charge
0
InChI
InChI=1S/C9H8BNO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h1-6,12-13H
InChIKey
GDTOUTKTCGPAGY-UHFFFAOYSA-N
Canonic Smiles
OB(c1cncc2c1cccc2)O
Isomeric Smiles
c1ccc2c(c1)cncc2B(O)O
Calculated Properties
JChem
Acid pKa
8.288253
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3088982
LogD (pH = 7.4)
1.2771883
Log P
1.3301
Molar Refractivity
44.8968
Polarizability
20.17581
Polar Surface Area
53.35
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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