Molecule

ID:99663

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClF₃N₂O
Molecular Mass
288.6529296
Exact Mass
288.02772523
Charge
0
InChI
InChI=1S/C12H8ClF3N2O/c13-9-5-8(17)2-3-10(9)19-11-4-1-7(6-18-11)12(14,15)16/h1-6H,17H2
InChIKey
HHVIOWBCIZNCQQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)Oc1ccc(cn1)C(F)(F)F
Isomeric Smiles
n1c(ccc(c1)C(F)(F)F)Oc1c(cc(cc1)N)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.500371
LogD (pH = 7.4)
3.5032485
Log P
3.5032854
Molar Refractivity
65.9343
Polarizability
24.01755
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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