Molecule

ID:32695

General Information
Structure
MolImage
Molecular Formula
C₆H₅BN₂O₂
Molecular Mass
147.9271
Exact Mass
148.04440781
Charge
0
InChI
InChI=1S/C6H5BN2O2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3,10-11H
InChIKey
CXEXJQAXEPPQHH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ncccc1B(O)O
Isomeric Smiles
c1(c(cccn1)B(O)O)C#N
Calculated Properties
JChem
Acid pKa
7.992925
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5406124
LogD (pH = 7.4)
0.44367003
Log P
0.542
Molar Refractivity
33.7962
Polarizability
14.497937
Polar Surface Area
77.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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