Molecule

ID:7927

General Information
Structure
MolImage
Molecular Formula
C₇H₆BNO₂
Molecular Mass
146.93904
Exact Mass
147.04915884
Charge
0
InChI
InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H
InChIKey
XDBHWPLGGBLUHH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(C#N)ccc1)(O)O
Calculated Properties
JChem
Acid pKa
8.625019
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4544762
LogD (pH = 7.4)
1.429806
Log P
1.4548
Molar Refractivity
36.3251
Polarizability
15.3625965
Polar Surface Area
64.25
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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