Molecule

ID:10017

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁BClNO₂
Molecular Mass
187.43174
Exact Mass
187.05713668
Charge
0
InChI
InChI=1S/C7H10BNO2.ClH/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-4,10-11H,5,9H2;1H
InChIKey
HUZNRXFJHYNUMV-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)B(O)O.Cl
Isomeric Smiles
c1c(ccc(c1)B(O)O)CN.Cl
Calculated Properties
JChem
Acid pKa
8.53718
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.5159934
LogD (pH = 7.4)
-1.1192559
Log P
-0.1692089
Molar Refractivity
39.0769
Polarizability
16.896729
Polar Surface Area
66.48
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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