Molecule

ID:54008

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClF₃NO₂
Molecular Mass
241.5948896
Exact Mass
241.01174081
Charge
0
InChI
InChI=1S/C8H7ClF3NO2/c9-6-3-5(8(10,11)12)4-13-7(6)15-2-1-14/h3-4,14H,1-2H2
InChIKey
JFFVSZPRUYRXOJ-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)OCCO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.098902
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9841491
LogD (pH = 7.4)
1.9841508
Log P
1.9841508
Molar Refractivity
47.7486
Polarizability
17.832495
Polar Surface Area
42.35
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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