Molecule

ID:7205

General Information
Structure
Molecular Formula
C₇H₈BClO₃
Molecular Mass
186.40062
Exact Mass
186.0255022
Charge
0
InChI
InChI=1S/C7H8BClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,10-11H,1H3
InChIKey
FMBVAOHFMSQDGT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1B(O)O)Cl
Isomeric Smiles
c1(c(ccc(c1)Cl)OC)B(O)O
Calculated Properties
JChem
Acid pKa
8.313996
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9044377
LogD (pH = 7.4)
1.8553952
Log P
1.9051
Molar Refractivity
41.8715
Polarizability
17.954548
Polar Surface Area
49.69
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
No Data Available
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Molecule Details
References
Bioactivity
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