Molecule

ID:96290

General Information
Structure
MolImage
Molecular Formula
C₇H₅BFNO₂
Molecular Mass
164.9295032
Exact Mass
165.03973703
Charge
0
InChI
InChI=1S/C7H5BFNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3,11-12H
InChIKey
HFAUMAIVCYTVQR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)F)B(O)O
Isomeric Smiles
B(c1c(cc(cc1)C#N)F)(O)O
Calculated Properties
JChem
Acid pKa
8.108586
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5932375
LogD (pH = 7.4)
1.5170617
Log P
1.5943
Molar Refractivity
36.5415
Polarizability
15.092163
Polar Surface Area
64.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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