Molecule

ID:8745

General Information
Structure
MolImage
Molecular Formula
C₉H₈BNO₂
Molecular Mass
172.97632
Exact Mass
173.0648089
Charge
0
InChI
InChI=1S/C9H8BNO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6,12-13H
InChIKey
KXJJSKYICDAICD-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc2c1nccc2)O
Isomeric Smiles
c1cc(c2c(c1)cccn2)B(O)O
Calculated Properties
JChem
Acid pKa
8.332415
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7236936
LogD (pH = 7.4)
1.6813616
Log P
1.7292
Molar Refractivity
44.5248
Polarizability
20.179743
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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