Molecule

ID:71285

General Information
Structure
MolImage
Molecular Formula
C₅H₄BClFNO₂
Molecular Mass
175.3531632
Exact Mass
175.00076467
Charge
0
InChI
InChI=1S/C5H4BClFNO2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2,10-11H
InChIKey
VYHSSQRGIWMXJE-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccnc(c1Cl)F)O
Isomeric Smiles
c1(c(c(ncc1)F)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.102648
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.441523
LogD (pH = 7.4)
1.3643917
Log P
1.4426
Molar Refractivity
34.4825
Polarizability
14.420991
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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