Molecule

ID:50006

General Information
Structure
Molecular Formula
C₁₁H₈ClFN₂
Molecular Mass
222.6460232
Exact Mass
222.03600417
Charge
0
InChI
InChI=1S/C11H8ClFN2/c12-10-2-1-3-11(15-10)14-9-6-4-8(13)5-7-9/h1-7H,(H,14,15)
InChIKey
XYCVTLPNALADRL-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Nc1cccc(n1)Cl
Isomeric Smiles
n1c(Nc2ccc(F)cc2)cccc1Cl
Calculated Properties
JChem
Acid pKa
16.741856
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7568417
LogD (pH = 7.4)
3.75688
Log P
3.7568805
Molar Refractivity
58.7833
Polarizability
21.771238
Polar Surface Area
24.92
Rotatable Bonds
2
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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