Molecule

ID:65206

General Information
Structure
MolImage
Molecular Formula
C₆H₇BClNO₃
Molecular Mass
187.38868
Exact Mass
187.02075117
Charge
0
InChI
InChI=1S/C6H7BClNO3/c1-12-6-4(7(10)11)2-3-5(8)9-6/h2-3,10-11H,1H3
InChIKey
QMTFZVCHSRMZJW-UHFFFAOYSA-N
Canonic Smiles
COc1nc(Cl)ccc1B(O)O
Isomeric Smiles
c1c(nc(c(c1)B(O)O)OC)Cl
Calculated Properties
JChem
Acid pKa
8.082832
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6613728
LogD (pH = 7.4)
1.5809579
Log P
1.6625
Molar Refractivity
41.0894
Polarizability
17.189548
Polar Surface Area
62.58
Rotatable Bonds
2
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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