Molecule

ID:68993

General Information
Structure
Molecular Formula
C₇H₈BClO₃
Molecular Mass
186.40062
Exact Mass
186.0255022
Charge
0
InChI
InChI=1S/C7H8BClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,10-11H,1H3
InChIKey
DZNNRXURZJLARZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1Cl)B(O)O
Isomeric Smiles
c1(cc(c(cc1)Cl)OC)B(O)O
Calculated Properties
JChem
Acid pKa
8.652102
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9047958
LogD (pH = 7.4)
1.8815768
Log P
1.9051
Molar Refractivity
41.8715
Polarizability
17.98346
Polar Surface Area
49.69
Rotatable Bonds
2
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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