Molecule

ID:87727

General Information
Structure
MolImage
Molecular Formula
C₆H₇BClNO₂
Molecular Mass
171.38928
Exact Mass
171.02583655
Charge
0
InChI
InChI=1S/C6H7BClNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3,10-11H,1H3
InChIKey
ZMHWEBDZKPQNHG-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)B(O)O)Cl
Isomeric Smiles
n1c(c(cc(c1)C)B(O)O)Cl
Calculated Properties
JChem
Acid pKa
8.09102
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6826886
LogD (pH = 7.4)
1.6036509
Log P
1.6838
Molar Refractivity
39.3539
Polarizability
16.380507
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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