Molecule

ID:96941

General Information
Structure
MolImage
Molecular Formula
C₅H₄BClFNO₂
Molecular Mass
175.3531632
Exact Mass
175.00076467
Charge
0
InChI
InChI=1S/C5H4BClFNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2,10-11H
InChIKey
JJHRCHRHBBOCGY-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(c1)B(O)O)F
Isomeric Smiles
n1c(cc(c(c1)F)B(O)O)Cl
Calculated Properties
JChem
Acid pKa
7.9169602
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3544494
LogD (pH = 7.4)
1.2412512
Log P
1.3561
Molar Refractivity
34.5291
Polarizability
14.429807
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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