Molecule

ID:98043

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BFNO₃
Molecular Mass
210.9979432
Exact Mass
211.08160184
Charge
0
InChI
InChI=1S/C9H11BFNO3/c1-2-12-9(13)7-5-6(10(14)15)3-4-8(7)11/h3-5,14-15H,2H2,1H3,(H,12,13)
InChIKey
BAEYNRHYQQRDHO-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1cc(ccc1F)B(O)O
Isomeric Smiles
B(c1cc(c(cc1)F)C(=O)NCC)(O)O
Calculated Properties
JChem
Acid pKa
8.660381
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.0191015
LogD (pH = 7.4)
0.99630964
Log P
1.0194
Molar Refractivity
49.5436
Polarizability
19.796726
Polar Surface Area
69.56
Rotatable Bonds
3
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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