Molecule

ID:54002

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClF₃N₃
Molecular Mass
225.5987896
Exact Mass
225.02805958
Charge
0
InChI
InChI=1S/C7H7ClF3N3/c1-14(12)6-3-4(7(9,10)11)2-5(8)13-6/h2-3H,12H2,1H3
InChIKey
KSQPQFLFBRCOON-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(cc(c1)C(F)(F)F)N(N)C
Isomeric Smiles
c1c(nc(cc1C(F)(F)F)Cl)N(N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.465827
LogD (pH = 7.4)
2.490339
Log P
2.49066
Molar Refractivity
59.5664
Polarizability
17.151712
Polar Surface Area
42.15
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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