Molecule

ID:96940

General Information
Structure
MolImage
Molecular Formula
C₅H₄BClFNO₂
Molecular Mass
175.3531632
Exact Mass
175.00076467
Charge
0
InChI
InChI=1S/C5H4BClFNO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2,10-11H
InChIKey
ZUDXVHDVUTUTFH-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)B(O)O)F
Isomeric Smiles
n1c(c(cc(c1)Cl)B(O)O)F
Calculated Properties
JChem
Acid pKa
7.7443004
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4401459
LogD (pH = 7.4)
1.2809833
Log P
1.4426
Molar Refractivity
34.4825
Polarizability
14.386413
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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