Molecule

ID:43477

General Information
Structure
MolImage
Molecular Formula
C₇H₄Cl₂F₃NO
Molecular Mass
246.0139696
Exact Mass
244.96220377
Charge
0
InChI
InChI=1S/C7H4Cl2F3NO/c8-5-3(2-14)4(7(10,11)12)1-13-6(5)9/h1,14H,2H2
InChIKey
KPKSXPWHKRAFSF-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Cl)c(Cl)ncc1C(F)(F)F
Isomeric Smiles
c1(c(c(c(nc1)Cl)Cl)CO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.135829
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2943387
LogD (pH = 7.4)
2.2943385
Log P
2.2943387
Molar Refractivity
47.3616
Polarizability
17.34417
Polar Surface Area
33.12
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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