Molecule

ID:114286

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClFN₃
Molecular Mass
237.6606632
Exact Mass
237.0469032
Charge
0
InChI
InChI=1S/C11H9ClFN3/c12-10-5-6-11(16-15-10)14-7-8-1-3-9(13)4-2-8/h1-6H,7H2,(H,14,16)
InChIKey
KSLVFCHUZQYJNF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)CNc1ccc(nn1)Cl
Isomeric Smiles
n1nc(Cl)ccc1NCc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
17.320393
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5341644
LogD (pH = 7.4)
2.5344326
Log P
2.534436
Molar Refractivity
64.9668
Polarizability
22.760765
Polar Surface Area
37.81
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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