Molecule

ID:32762

General Information
Structure
MolImage
Molecular Formula
C₇H₅BF₂O₃
Molecular Mass
185.9206064
Exact Mass
186.02998086
Charge
0
InChI
InChI=1S/C7H5BF2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-3,12-13H
InChIKey
XWZOKATWICIEMU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(F)cc(cc1F)B(O)O
Isomeric Smiles
c1c(c(c(cc1B(O)O)F)C=O)F
Calculated Properties
JChem
Acid pKa
8.33939
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5936753
LogD (pH = 7.4)
1.5472726
Log P
1.5943
Molar Refractivity
37.6203
Polarizability
15.011325
Polar Surface Area
57.53
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
References
Bioactivity
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