Molecule

ID:39607

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClF₃N₂O₂
Molecular Mass
304.6523296
Exact Mass
304.02263985
Charge
0
InChI
InChI=1S/C12H8ClF3N2O2/c1-18-11(20-8-4-2-3-7(13)5-8)9(6-19)10(17-18)12(14,15)16/h2-6H,1H3
InChIKey
YWARXIFXZIXZNJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Oc2cccc(c2)Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(n(n1)C)Oc1cc(ccc1)Cl)C=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5709298
LogD (pH = 7.4)
3.57093
Log P
3.57093
Molar Refractivity
77.446
Polarizability
24.375956
Polar Surface Area
44.12
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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