Molecule

ID:7582

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₃NO
Molecular Mass
223.5796096
Exact Mass
223.00117613
Charge
0
InChI
InChI=1S/C8H5ClF3NO/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H2,13,14)
InChIKey
IRUCBTSYBQHPLT-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1)C(=O)N)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.786989
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3057792
LogD (pH = 7.4)
2.305781
Log P
2.3057792
Molar Refractivity
45.9149
Polarizability
16.483097
Polar Surface Area
43.09
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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