Molecule

ID:32596

General Information
Structure
MolImage
Molecular Formula
C₇H₄BF₂NO₂
Molecular Mass
182.9199664
Exact Mass
183.03031521
Charge
0
InChI
InChI=1S/C7H4BF2NO2/c9-6-2-1-5(8(12)13)7(10)4(6)3-11/h1-2,12-13H
InChIKey
VQEKFJVJHSVFTM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(F)ccc(c1F)B(O)O
Isomeric Smiles
c1(c(c(c(cc1)F)C#N)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.146214
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7328256
LogD (pH = 7.4)
1.6624808
Log P
1.7338
Molar Refractivity
36.7579
Polarizability
14.912473
Polar Surface Area
64.25
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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