Molecule

ID:95185

General Information
Structure
MolImage
Molecular Formula
C₈H₈BF₃O₃
Molecular Mass
219.9535296
Exact Mass
220.05185918
Charge
0
InChI
InChI=1S/C8H8BF3O3/c1-15-6-4-2-3-5(8(10,11)12)7(6)9(13)14/h2-4,13-14H,1H3
InChIKey
NCTLQYZNASYUIW-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1B(O)O)C(F)(F)F
Isomeric Smiles
O(c1c(c(ccc1)C(F)(F)F)B(O)O)C
Calculated Properties
JChem
Acid pKa
8.07678
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2687569
LogD (pH = 7.4)
2.1873152
Log P
2.2699
Molar Refractivity
43.0404
Polarizability
17.35027
Polar Surface Area
49.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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