Molecule

ID:7761

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClF₃NO
Molecular Mass
237.6061896
Exact Mass
237.01682619
Charge
0
InChI
InChI=1S/C9H7ClF3NO/c10-5-8(15)14-7-4-2-1-3-6(7)9(11,12)13/h1-4H,5H2,(H,14,15)
InChIKey
GCSXEMRXTRHXIS-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccccc1C(F)(F)F
Isomeric Smiles
c1c(c(ccc1)C(F)(F)F)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
12.293891
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6261485
LogD (pH = 7.4)
2.6261432
Log P
2.6261485
Molar Refractivity
51.6479
Polarizability
18.384357
Polar Surface Area
29.1
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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