Molecule

ID:99677

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClF₃N₂O
Molecular Mass
288.6529296
Exact Mass
288.02772523
Charge
0
InChI
InChI=1S/C12H8ClF3N2O/c13-9-6-7(17)3-4-10(9)19-11-8(12(14,15)16)2-1-5-18-11/h1-6H,17H2
InChIKey
DLURNXMGVCGOMT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)Oc1ncccc1C(F)(F)F
Isomeric Smiles
n1cccc(c1Oc1c(cc(cc1)N)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.501283
LogD (pH = 7.4)
3.5032601
Log P
3.5032854
Molar Refractivity
65.9343
Polarizability
24.01802
Polar Surface Area
48.14
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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