Molecule

ID:32684

General Information
Structure
MolImage
Molecular Formula
C₇H₈BClO₃
Molecular Mass
186.40062
Exact Mass
186.0255022
Charge
0
InChI
InChI=1S/C7H8BClO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,10-12H,4H2
InChIKey
OMQUJFBGPRFTIO-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)B(O)O)Cl
Isomeric Smiles
c1(c(ccc(c1)CO)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.372458
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.321921
LogD (pH = 7.4)
1.2787524
Log P
1.3225
Molar Refractivity
42.2242
Polarizability
17.908312
Polar Surface Area
60.69
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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