Molecule

ID:88149

General Information
Structure
MolImage
Molecular Formula
C₅H₄BN₃O₂
Molecular Mass
148.91516
Exact Mass
149.03965678
Charge
0
InChI
InChI=1S/C5H4BN3O2/c7-1-4-2-9-5(3-8-4)6(10)11/h2-3,10-11H
InChIKey
YIPQTJXMFDGXNJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ncc(nc1)B(O)O
Isomeric Smiles
B(c1cnc(cn1)C#N)(O)O
Calculated Properties
JChem
Acid pKa
7.6482625
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.07435936
LogD (pH = 7.4)
-0.26517177
Log P
-0.0713
Molar Refractivity
31.9528
Polarizability
13.658264
Polar Surface Area
90.03
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
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Molecule Details
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References
Bioactivity
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