Molecule

ID:57540

General Information
Structure
MolImage
Molecular Formula
C₃HClF₃N₃
Molecular Mass
171.5083496
Exact Mass
170.98110939
Charge
0
InChI
InChI=1S/C3HClF3N3/c4-2-8-1(9-10-2)3(5,6)7/h(H,8,9,10)
InChIKey
XRZFEFMCIGCKEH-UHFFFAOYSA-N
Canonic Smiles
FC(c1[nH]nc(n1)Cl)(F)F
Isomeric Smiles
c1(nc(n[nH]1)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.997601
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6383085
LogD (pH = 7.4)
0.54444355
Log P
1.7548538
Molar Refractivity
29.869
Polarizability
10.122564
Polar Surface Area
41.57
Rotatable Bonds
1
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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