Molecule

ID:67704

General Information
Structure
MolImage
Molecular Formula
C₆H₇BClNO₂
Molecular Mass
171.38928
Exact Mass
171.02583655
Charge
0
InChI
InChI=1S/C6H7BClNO2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3,10-11H,1H3
InChIKey
HMDMMWUUIMJRAQ-UHFFFAOYSA-N
Canonic Smiles
OB(c1cnc(cc1C)Cl)O
Isomeric Smiles
c1(cc(c(cn1)B(O)O)C)Cl
Calculated Properties
JChem
Acid pKa
8.466761
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6833205
LogD (pH = 7.4)
1.6482537
Log P
1.6838
Molar Refractivity
39.3539
Polarizability
16.378935
Polar Surface Area
53.35
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
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Molecule Details
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References
Bioactivity
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