Molecule

ID:32057

General Information
Structure
MolImage
Molecular Formula
C₅H₅BClNO₂
Molecular Mass
157.3627
Exact Mass
157.01018649
Charge
0
InChI
InChI=1S/C5H5BClNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3,9-10H
InChIKey
JEGHCYRKSUGHJH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nc1)B(O)O
Isomeric Smiles
c1(cnc(cc1)B(O)O)Cl
Calculated Properties
JChem
Acid pKa
8.007637
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5431579
LogD (pH = 7.4)
1.4491261
Log P
1.5445
Molar Refractivity
33.5649
Polarizability
14.584599
Polar Surface Area
53.35
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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