Molecule

ID:94358

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BFNO₄
Molecular Mass
269.0770832
Exact Mass
269.12346665
Charge
0
InChI
InChI=1S/C12H17BFNO4/c1-12(2,3)19-11(16)15-7-8-6-9(14)4-5-10(8)13(17)18/h4-6,17-18H,7H2,1-3H3,(H,15,16)
InChIKey
WANLARIENVQVRS-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1CNC(=O)OC(C)(C)C)F)O
Isomeric Smiles
B(c1c(cc(cc1)F)CNC(=O)OC(C)(C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.691774
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.1819224
LogD (pH = 7.4)
2.1606805
Log P
2.1822
Molar Refractivity
64.1663
Polarizability
26.214722
Polar Surface Area
78.79
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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