Molecule

ID:32690

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BClNO₂
Molecular Mass
199.44244
Exact Mass
199.05713668
Charge
0
InChI
InChI=1S/C8H11BClNO2/c1-5(2)7-4-3-6(9(12)13)8(10)11-7/h3-5,12-13H,1-2H3
InChIKey
FBLHWIQSYHMHSK-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(c(n1)Cl)B(O)O)C
Isomeric Smiles
c1(c(ccc(n1)C(C)C)B(O)O)Cl
Calculated Properties
JChem
Acid pKa
8.188716
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5769103
LogD (pH = 7.4)
2.5126576
Log P
2.5778
Molar Refractivity
48.1056
Polarizability
20.04422
Polar Surface Area
53.35
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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