Molecule

ID:100153

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BFNO₅
Molecular Mass
277.0129632
Exact Mass
277.05578101
Charge
0
InChI
InChI=1S/C12H9BFNO5/c14-9-3-6-12(11(7-9)15(18)19)20-10-4-1-8(2-5-10)13(16)17/h1-7,16-17H
InChIKey
SAOPFWUHFIYTSV-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)B(O)O
Isomeric Smiles
O(c1ccc(cc1)B(O)O)c1c(cc(cc1)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.82231
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1616945
LogD (pH = 7.4)
3.1458657
Log P
3.1619
Molar Refractivity
63.3812
Polarizability
25.50008
Polar Surface Area
92.83
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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