Molecule

ID:58673

General Information
Structure
MolImage
Molecular Formula
C₈H₇BF₂O₄
Molecular Mass
215.9465864
Exact Mass
216.04054554
Charge
0
InChI
InChI=1S/C8H7BF2O4/c1-4-3-6(15-9(10)11)7(5(2)12)8(13)14-4/h3H,1-2H3
InChIKey
CZDNFTQVUYOSCS-UHFFFAOYSA-N
Canonic Smiles
FB(Oc1cc(C)oc(=O)c1C(=O)C)F
Isomeric Smiles
c1c(oc(=O)c(c1OB(F)F)C(=O)C)C
Calculated Properties
JChem
Acid pKa
18.146753
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6859
LogD (pH = 7.4)
1.6859
Log P
1.6859
Molar Refractivity
45.2205
Polarizability
17.490038
Polar Surface Area
52.6
Rotatable Bonds
3
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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