Molecule

ID:71351

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁BF₃NO₃
Molecular Mass
391.1918496
Exact Mass
391.1566586
Charge
0
InChI
InChI=1S/C20H21BF3NO3/c1-18(2)19(3,4)28-21(27-18)15-9-6-10-16(12-15)25-17(26)13-7-5-8-14(11-13)20(22,23)24/h5-12H,1-4H3,(H,25,26)
InChIKey
IUZSQEGKYZLEDM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2)ccc1
Calculated Properties
JChem
Acid pKa
12.764341
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.8391
LogD (pH = 7.4)
5.839098
Log P
5.8391
Molar Refractivity
97.2203
Polarizability
37.61622
Polar Surface Area
47.56
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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