Molecule

ID:32615

General Information
Structure
MolImage
Molecular Formula
C₇H₇BF₂O₃
Molecular Mass
187.9364864
Exact Mass
188.04563092
Charge
0
InChI
InChI=1S/C7H7BF2O3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3,11-12H,1H3
InChIKey
WSRQWTCBDHWVGY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1F)B(O)O)F
Isomeric Smiles
c1(c(ccc(c1F)OC)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.5938296
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6626337
LogD (pH = 7.4)
1.4516582
Log P
1.6661
Molar Refractivity
37.4995
Polarizability
15.605258
Polar Surface Area
49.69
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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