Molecule

ID:67268

General Information
Structure
MolImage
Molecular Formula
C₆H₇BFNO₃
Molecular Mass
170.9340832
Exact Mass
171.05030171
Charge
0
InChI
InChI=1S/C6H7BFNO3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3,10-11H,1H3
InChIKey
VGPMZARHJYGFSE-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(c(c1)B(O)O)F
Isomeric Smiles
c1(cc(c(cn1)F)B(O)O)OC
Calculated Properties
JChem
Acid pKa
7.908432
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.91161674
LogD (pH = 7.4)
0.7964512
Log P
0.9133
Molar Refractivity
35.4397
Polarizability
14.966177
Polar Surface Area
62.58
Rotatable Bonds
2
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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