Molecule

ID:98195

General Information
Structure
MolImage
Molecular Formula
C₉H₉BF₃NO₃
Molecular Mass
246.9788696
Exact Mass
247.06275821
Charge
0
InChI
InChI=1S/C9H9BF3NO3/c11-9(12,13)5-14-8(15)6-1-3-7(4-2-6)10(16)17/h1-4,16-17H,5H2,(H,14,15)
InChIKey
CYGVESRZZZTBOI-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)NCC(F)(F)F)O
Isomeric Smiles
B(c1ccc(cc1)C(=O)NCC(F)(F)F)(O)O
Calculated Properties
JChem
Acid pKa
8.596934
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.5120546
LogD (pH = 7.4)
1.4857858
Log P
1.5124
Molar Refractivity
50.0287
Polarizability
19.565
Polar Surface Area
69.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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