Molecule

ID:32675

General Information
Structure
MolImage
Molecular Formula
C₇H₈BClO₃
Molecular Mass
186.40062
Exact Mass
186.0255022
Charge
0
InChI
InChI=1S/C7H8BClO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,10-11H,1H3
InChIKey
LOCGPWGCRVKCFN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)Cl)B(O)O
Isomeric Smiles
c1(c(cc(cc1)OC)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.534377
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9047011
LogD (pH = 7.4)
1.8745035
Log P
1.9051
Molar Refractivity
41.8715
Polarizability
17.97143
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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