Molecule

ID:96906

General Information
Structure
MolImage
Molecular Formula
C₇H₇BFNO₃
Molecular Mass
182.9447832
Exact Mass
183.05030171
Charge
0
InChI
InChI=1S/C7H7BFNO3/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H2,10,11)
InChIKey
NDVPMVJEURRBQM-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(ccc1F)C(=O)N)O
Isomeric Smiles
B(c1cc(ccc1F)C(=O)N)(O)O
Calculated Properties
JChem
Acid pKa
8.058187
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.4292064
LogD (pH = 7.4)
0.34453776
Log P
0.4304
Molar Refractivity
39.8983
Polarizability
16.16263
Polar Surface Area
83.55
Rotatable Bonds
2
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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