Molecule

ID:96937

General Information
Structure
MolImage
Molecular Formula
C₆H₇BFNO₃
Molecular Mass
170.9340832
Exact Mass
171.05030171
Charge
0
InChI
InChI=1S/C6H7BFNO3/c1-12-6-5(8)2-4(3-9-6)7(10)11/h2-3,10-11H,1H3
InChIKey
OCWTXKZPAZAQQW-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1F)B(O)O
Isomeric Smiles
n1c(c(cc(c1)B(O)O)F)OC
Calculated Properties
JChem
Acid pKa
8.381658
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9127327
LogD (pH = 7.4)
0.8704275
Log P
0.9133
Molar Refractivity
35.4397
Polarizability
14.963716
Polar Surface Area
62.58
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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