Molecule

ID:96800

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClF₃NO
Molecular Mass
225.5954896
Exact Mass
225.01682619
Charge
0
InChI
InChI=1S/C8H7ClF3NO/c9-5-1-2-7(6(13)3-5)14-4-8(10,11)12/h1-3H,4,13H2
InChIKey
QVHQVFPXAKZMKQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)N)OCC(F)(F)F
Isomeric Smiles
Nc1c(ccc(c1)Cl)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.857277
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5441012
LogD (pH = 7.4)
2.5457683
Log P
2.5457895
Molar Refractivity
47.4765
Polarizability
17.234335
Polar Surface Area
35.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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