Molecule

ID:100756

General Information
Structure
MolImage
Molecular Formula
C₆H₄BClFNO₄
Molecular Mass
219.3626632
Exact Mass
218.99059391
Charge
0
InChI
InChI=1S/C6H4BClFNO4/c8-4-1-3(7(11)12)2-5(6(4)9)10(13)14/h1-2,11-12H
InChIKey
FSLZXVIDAWGPGT-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(Cl)c(c(c1)[N+](=O)[O-])F)O
Isomeric Smiles
Clc1c(c(cc(c1)B(O)O)[N+](=O)[O-])F
Calculated Properties
JChem
Acid pKa
8.36634
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2503128
LogD (pH = 7.4)
2.2065644
Log P
2.2509
Molar Refractivity
41.9452
Polarizability
17.302372
Polar Surface Area
83.6
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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