Molecule

ID:50749

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClF₃N₃O
Molecular Mass
291.6568696
Exact Mass
291.03862426
Charge
0
InChI
InChI=1S/C11H9ClF3N3O/c1-5(2)7-4-3-6(8(12)16-7)9-17-10(19-18-9)11(13,14)15/h3-5H,1-2H3
InChIKey
JEJGNLCNTXIHMH-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(c(n1)Cl)c1noc(n1)C(F)(F)F)C
Isomeric Smiles
c1(nc(c2c(nc(cc2)C(C)C)Cl)no1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.4318643
LogD (pH = 7.4)
4.431868
Log P
4.4318686
Molar Refractivity
75.0382
Polarizability
23.563488
Polar Surface Area
51.81
Rotatable Bonds
3
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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