Molecule

ID:100805

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClF₃N₃
Molecular Mass
197.5456296
Exact Mass
196.99675945
Charge
0
InChI
InChI=1S/C5H3ClF3N3/c6-1-2(7)4(9)11-5(12-10)3(1)8/h10H2,(H,11,12)
InChIKey
MUCWNDFNZKLBKT-UHFFFAOYSA-N
Canonic Smiles
NNc1nc(F)c(c(c1F)Cl)F
Isomeric Smiles
n1c(c(c(c(c1F)F)Cl)F)NN
Calculated Properties
JChem
Acid pKa
16.161945
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1630876
LogD (pH = 7.4)
2.1650877
Log P
2.1677547
Molar Refractivity
40.39
Polarizability
13.542029
Polar Surface Area
50.94
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
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References
Bioactivity
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