Molecule

ID:98046

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BFNO₃
Molecular Mass
273.0673232
Exact Mass
273.0972519
Charge
0
InChI
InChI=1S/C14H13BFNO3/c16-13-7-6-11(15(19)20)8-12(13)14(18)17-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
InChIKey
UQDRNEMSUVDKAT-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)C(=O)NCc1ccccc1)F)O
Isomeric Smiles
B(c1cc(c(cc1)F)C(=O)NCc1ccccc1)(O)O
Calculated Properties
JChem
Acid pKa
8.660171
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.4532013
LogD (pH = 7.4)
2.4303987
Log P
2.4535
Molar Refractivity
69.4076
Polarizability
27.476843
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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