Molecule

ID:99435

General Information
Structure
MolImage
Molecular Formula
C₈H₇BFNO₂
Molecular Mass
178.9560832
Exact Mass
179.05538709
Charge
0
InChI
InChI=1S/C8H7BFNO2/c10-6-3-5-1-2-11-8(5)7(4-6)9(12)13/h1-4,11-13H
InChIKey
ZXPPJGJGDMXWFJ-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(B(O)O)c2c(c1)cc[nH]2
Isomeric Smiles
[nH]1c2c(cc(cc2cc1)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.40012
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.8801568
LogD (pH = 7.4)
1.8395275
Log P
1.8807
Molar Refractivity
41.9064
Polarizability
18.391647
Polar Surface Area
56.25
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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