Molecule

ID:100442

General Information
Structure
MolImage
Molecular Formula
C₇H₂Cl₂F₃NO
Molecular Mass
243.9980896
Exact Mass
242.94655371
Charge
0
InChI
InChI=1S/C7H2Cl2F3NO/c8-5-1-4(7(10,11)12)3(2-14)6(9)13-5/h1-2H
InChIKey
OBHMPLQCNUGZLV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Cl)nc(cc1C(F)(F)F)Cl
Isomeric Smiles
n1c(c(c(cc1Cl)C(F)(F)F)C=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9943678
LogD (pH = 7.4)
2.9943678
Log P
2.9943678
Molar Refractivity
48.191
Polarizability
16.851307
Polar Surface Area
29.96
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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