Molecule

ID:94608

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BFNO₂
Molecular Mass
245.0572232
Exact Mass
245.10233728
Charge
0
InChI
InChI=1S/C13H13BFNO2/c15-12-5-7-13(8-6-12)16-9-10-1-3-11(4-2-10)14(17)18/h1-8,16-18H,9H2
InChIKey
CSNVMFZDDMXQIV-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)NCc1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)CNc1ccc(cc1)F)(O)O
Calculated Properties
JChem
Acid pKa
8.749204
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.1159863
LogD (pH = 7.4)
3.1107152
Log P
3.1298
Molar Refractivity
65.6263
Polarizability
25.758297
Polar Surface Area
52.49
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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