Molecule

ID:117813

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClF₃NO₂
Molecular Mass
253.6055896
Exact Mass
253.01174081
Charge
0
InChI
InChI=1S/C9H7ClF3NO2/c10-5-8(15)14-6-3-1-2-4-7(6)16-9(11,12)13/h1-4H,5H2,(H,14,15)
InChIKey
WGCDYTVQLQPQSV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccccc1OC(F)(F)F
Isomeric Smiles
C(Oc1c(NC(=O)CCl)cccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
11.825473
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1794114
LogD (pH = 7.4)
3.1793962
Log P
3.1794116
Molar Refractivity
48.7445
Polarizability
19.183992
Polar Surface Area
38.33
Rotatable Bonds
4
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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