Molecule

ID:41802

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClF₃N₂O
Molecular Mass
288.6529296
Exact Mass
288.02772523
Charge
0
InChI
InChI=1S/C12H8ClF3N2O/c13-10-5-7(12(14,15)16)6-18-11(10)19-9-3-1-8(17)2-4-9/h1-6H,17H2
InChIKey
NCHHJZDBVKYIDQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(nc1)Oc1ccc(N)cc1)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.495678
LogD (pH = 7.4)
3.5031886
Log P
3.5032854
Molar Refractivity
65.9343
Polarizability
24.033346
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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