Molecule

ID:63428

General Information
Structure
MolImage
Molecular Formula
C₄H₄BClN₂O₂
Molecular Mass
158.35076
Exact Mass
158.00543546
Charge
0
InChI
InChI=1S/C4H4BClN2O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H
InChIKey
YTCIHPTZKKWKKC-UHFFFAOYSA-N
Canonic Smiles
OB(c1cnc(nc1)Cl)O
Isomeric Smiles
c1(cnc(nc1)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.083457
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.37587437
LogD (pH = 7.4)
0.29557243
Log P
0.377
Molar Refractivity
32.7664
Polarizability
13.864316
Polar Surface Area
66.24
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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