Molecule

ID:12404

General Information
Structure
MolImage
Molecular Formula
C₅H₄BCl₂NO₂
Molecular Mass
191.80776
Exact Mass
190.97121413
Charge
0
InChI
InChI=1S/C5H4BCl2NO2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2,10-11H
InChIKey
ABRTZUPJNVJMHP-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccnc(c1Cl)Cl)O
Isomeric Smiles
c1cnc(c(c1B(O)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
8.162376
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7336612
LogD (pH = 7.4)
1.6656924
Log P
1.7346
Molar Refractivity
39.1175
Polarizability
16.626001
Polar Surface Area
53.35
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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