Molecule

ID:71978

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClFN₃
Molecular Mass
161.5647032
Exact Mass
161.01560308
Charge
0
InChI
InChI=1S/C5H5ClFN3/c1-8-4-3(7)2-9-5(6)10-4/h2H,1H3,(H,8,9,10)
InChIKey
VYADLELCFPIRRE-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(Cl)ncc1F
Isomeric Smiles
c1nc(nc(c1F)NC)Cl
Calculated Properties
JChem
Acid pKa
16.975521
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1682092
LogD (pH = 7.4)
1.1682233
Log P
1.1682234
Molar Refractivity
38.9446
Polarizability
13.370286
Polar Surface Area
37.81
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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