Molecule

ID:68797

General Information
Structure
MolImage
Molecular Formula
C₆H₅BN₂O₂
Molecular Mass
147.9271
Exact Mass
148.04440781
Charge
0
InChI
InChI=1S/C6H5BN2O2/c8-2-5-1-6(7(10)11)4-9-3-5/h1,3-4,10-11H
InChIKey
CYEXXDYQJPRMIQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cncc(c1)B(O)O
Isomeric Smiles
c1c(cc(cn1)C#N)B(O)O
Calculated Properties
JChem
Acid pKa
8.258011
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.14214477
LogD (pH = 7.4)
0.08678157
Log P
0.1429
Molar Refractivity
34.1682
Polarizability
14.49127
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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