Molecule

ID:40190

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇ClF₃NO₂
Molecular Mass
301.6483896
Exact Mass
301.01174081
Charge
0
InChI
InChI=1S/C13H7ClF3NO2/c14-11-5-9(13(15,16)17)6-18-12(11)20-10-3-1-8(7-19)2-4-10/h1-7H
InChIKey
PDNCREKLEIAJBY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)Oc1ccc(cc1)C=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0447135
LogD (pH = 7.4)
4.0447135
Log P
4.0447135
Molar Refractivity
67.8179
Polarizability
24.824883
Polar Surface Area
39.19
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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