Molecule

ID:98055

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BFNO₃
Molecular Mass
225.0245232
Exact Mass
225.0972519
Charge
0
InChI
InChI=1S/C10H13BFNO3/c1-6(2)13-10(14)8-5-7(11(15)16)3-4-9(8)12/h3-6,15-16H,1-2H3,(H,13,14)
InChIKey
KPQHVEASBVESSL-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)C(=O)NC(C)C)F)O
Isomeric Smiles
B(c1cc(c(cc1)F)C(=O)NC(C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.660242
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.4322014
LogD (pH = 7.4)
1.4094024
Log P
1.4325
Molar Refractivity
53.9624
Polarizability
21.620127
Polar Surface Area
69.56
Rotatable Bonds
3
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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