Molecule

ID:94972

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BClFNO₂
Molecular Mass
205.4222032
Exact Mass
205.04771487
Charge
0
InChI
InChI=1S/C7H9BFNO2.ClH/c9-6-2-1-5(4-10)7(3-6)8(11)12;/h1-3,11-12H,4,10H2;1H
InChIKey
URBGTEWFXWJWPS-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1B(O)O)F.Cl
Isomeric Smiles
NCc1c(cc(cc1)F)B(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.099729
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.0348084
LogD (pH = 7.4)
-0.3702224
Log P
0.09443599
Molar Refractivity
39.2933
Polarizability
16.581606
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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