Molecule

ID:32668

General Information
Structure
MolImage
Molecular Formula
C₇H₇BClFO₃
Molecular Mass
204.3910832
Exact Mass
204.01608038
Charge
0
InChI
InChI=1S/C7H7BClFO3/c1-13-5-3-2-4(10)6(7(5)9)8(11)12/h2-3,11-12H,1H3
InChIKey
DBGNLKDIFHCCCT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1Cl)B(O)O)F
Isomeric Smiles
c1(c(c(ccc1F)OC)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
7.7996707
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.042439
LogD (pH = 7.4)
1.8994458
Log P
2.0446
Molar Refractivity
42.0879
Polarizability
17.774418
Polar Surface Area
49.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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