Molecule

ID:8352

General Information
Structure
MolImage
Molecular Formula
C₆H₆BClO₂
Molecular Mass
156.37464
Exact Mass
156.01493751
Charge
0
InChI
InChI=1S/C6H6BClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
InChIKey
CAYQIZIAYYNFCS-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)Cl)O
Isomeric Smiles
OB(O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
8.731473
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1575465
LogD (pH = 7.4)
2.1381185
Log P
2.1578
Molar Refractivity
35.4083
Polarizability
15.419235
Polar Surface Area
40.46
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
No Data Available
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Molecule Details
References
Bioactivity
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