Molecule

ID:76517

General Information
Structure
MolImage
Molecular Formula
C₆H₈BCl₂NO₂
Molecular Mass
207.85022
Exact Mass
207.00251426
Charge
0
InChI
InChI=1S/C6H7BClNO2.ClH/c8-5-2-1-4(7(10)11)3-6(5)9;/h1-3,10-11H,9H2;1H
InChIKey
MTMLYYSBEQYCDJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)N)Cl)O.Cl
Isomeric Smiles
B(c1cc(c(cc1)Cl)N)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.758112
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.3742974
LogD (pH = 7.4)
1.356064
Log P
1.3746
Molar Refractivity
40.1087
Polarizability
16.581232
Polar Surface Area
66.48
Rotatable Bonds
1
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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