Molecule

ID:98116

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BFNO₃
Molecular Mass
210.9979432
Exact Mass
211.08160184
Charge
0
InChI
InChI=1S/C9H11BFNO3/c1-12(2)9(13)6-3-4-8(11)7(5-6)10(14)15/h3-5,14-15H,1-2H3
InChIKey
BCTHFQUQSOEPDW-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1ccc(c(c1)B(O)O)F)C
Isomeric Smiles
B(c1c(ccc(c1)C(=O)N(C)C)F)(O)O
Calculated Properties
JChem
Acid pKa
8.056183
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9222014
LogD (pH = 7.4)
0.8371773
Log P
0.9234
Molar Refractivity
49.6917
Polarizability
19.797066
Polar Surface Area
60.77
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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