Molecule

ID:94522

General Information
Structure
MolImage
Molecular Formula
C₉H₉BF₄O₃
Molecular Mass
251.9705728
Exact Mass
252.05808743
Charge
0
InChI
InChI=1S/C9H9BF4O3/c1-3(2)17-9-7(13)5(11)4(10(15)16)6(12)8(9)14/h3,15-16H,1-2H3
InChIKey
YOXGBYWSEKQTAW-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1c(F)c(F)c(c(c1F)F)B(O)O)C
Isomeric Smiles
B(c1c(c(c(c(c1F)F)OC(C)C)F)F)(O)O
Calculated Properties
JChem
Acid pKa
7.542573
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6968014
LogD (pH = 7.4)
2.4654388
Log P
2.7007
Molar Refractivity
47.0997
Polarizability
18.95252
Polar Surface Area
49.69
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
References
Bioactivity
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