Molecule

ID:42001

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₆N₂O₂
Molecular Mass
338.2052392
Exact Mass
338.04899683
Charge
0
InChI
InChI=1S/C13H8F6N2O2/c1-21-11(7(6-22)10(20-21)13(17,18)19)23-9-5-3-2-4-8(9)12(14,15)16/h2-6H,1H3
InChIKey
KWNUXRYGYZTANR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Oc2ccccc2C(F)(F)F)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(n(n1)C)Oc1c(C(F)(F)F)cccc1)C=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8447335
LogD (pH = 7.4)
3.8447337
Log P
3.8447337
Molar Refractivity
78.6149
Polarizability
23.962786
Polar Surface Area
44.12
Rotatable Bonds
5
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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