Molecule

ID:32793

General Information
Structure
MolImage
Molecular Formula
C₇H₅BFNO₂
Molecular Mass
164.9295032
Exact Mass
165.03973703
Charge
0
InChI
InChI=1S/C7H5BFNO2/c9-7-2-1-6(8(11)12)3-5(7)4-10/h1-3,11-12H
InChIKey
OLKIYJDSLMKNLC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1F)B(O)O
Isomeric Smiles
c1(cc(c(cc1)F)C#N)B(O)O
Calculated Properties
JChem
Acid pKa
8.680057
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5940148
LogD (pH = 7.4)
1.5722067
Log P
1.5943
Molar Refractivity
36.5415
Polarizability
15.090432
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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