Molecule

ID:32611

General Information
Structure
MolImage
Molecular Formula
C₆H₅BF₂O₃
Molecular Mass
173.9099064
Exact Mass
174.02998086
Charge
0
InChI
InChI=1S/C6H5BF2O3/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2,10-12H
InChIKey
JPAMLWIQHDPWGK-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(F)c(c(c1)F)B(O)O
Isomeric Smiles
c1(c(cc(cc1F)O)F)B(O)O
Calculated Properties
JChem
Acid pKa
6.979724
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.6202557
LogD (pH = 7.4)
1.0250589
Log P
1.6344
Molar Refractivity
33.0172
Polarizability
13.747139
Polar Surface Area
60.69
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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