Molecule

ID:7928

General Information
Structure
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Molecular Formula
C₇H₆BNO₂
Molecular Mass
146.93904
Exact Mass
147.04915884
Charge
0
InChI
InChI=1S/C7H6BNO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H
InChIKey
CEBAHYWORUOILU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)B(O)O
Isomeric Smiles
c1c(ccc(c1)B(O)O)C#N
Calculated Properties
JChem
Acid pKa
8.655867
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4544984
LogD (pH = 7.4)
1.4314744
Log P
1.4548
Molar Refractivity
36.3251
Polarizability
15.363086
Polar Surface Area
64.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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