Molecule

ID:93258

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClF₇N₂O
Molecular Mass
326.5985624
Exact Mass
326.00568804
Charge
0
InChI
InChI=1S/C9H6ClF7N2O/c1-3-5(10)6(18-19(3)4(2)20)7(11,12)8(13,14)9(15,16)17/h1-2H3
InChIKey
CMUMCSQNHREMAG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(c(c1C)Cl)C(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
n1(C(=O)C)c(c(c(n1)C(C(C(F)(F)F)(F)F)(F)F)Cl)C
Calculated Properties
JChem
Acid pKa
19.113298
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.065829
LogD (pH = 7.4)
3.065829
Log P
3.065829
Molar Refractivity
53.9079
Polarizability
19.676607
Polar Surface Area
34.89
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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