Molecule

ID:91632

General Information
Structure
MolImage
Molecular Formula
C₆H₄BClN₂O₂
Molecular Mass
182.37216
Exact Mass
182.00543546
Charge
0
InChI
InChI=1S/C6H4BClN2O2/c8-6-5(7(11)12)1-4(2-9)3-10-6/h1,3,11-12H
InChIKey
JOXTUWQJEBJZEK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(c(c1)B(O)O)Cl
Isomeric Smiles
n1c(c(cc(c1)C#N)B(O)O)Cl
Calculated Properties
JChem
Acid pKa
7.954571
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0300862
LogD (pH = 7.4)
0.9252141
Log P
1.0316
Molar Refractivity
40.0343
Polarizability
16.49531
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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