Molecule

ID:32679

General Information
Structure
Molecular Formula
C₆H₄BClF₃NO₂
Molecular Mass
225.3606696
Exact Mass
224.99757111
Charge
0
InChI
InChI=1S/C6H4BClF3NO2/c8-5-4(7(13)14)1-3(2-12-5)6(9,10)11/h1-2,13-14H
InChIKey
OJUNKVOTAZHNAL-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(cnc1Cl)C(F)(F)F)O
Isomeric Smiles
c1(c(cc(cn1)C(F)(F)F)B(O)O)Cl
Calculated Properties
JChem
Acid pKa
7.9831347
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0979822
LogD (pH = 7.4)
1.9990691
Log P
2.0994
Molar Refractivity
40.2864
Polarizability
16.093937
Polar Surface Area
53.35
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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