Molecule

ID:98217

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClF₃N₂
Molecular Mass
210.5841496
Exact Mass
210.01716054
Charge
0
InChI
InChI=1S/C7H6ClF3N2/c8-3-1-4(7(9,10)11)6(13)5(12)2-3/h1-2H,12-13H2
InChIKey
RIBWEGQTUUVRJH-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(N)c(c(c1)C(F)(F)F)N
Isomeric Smiles
FC(c1c(c(cc(c1)Cl)N)N)(F)F
Calculated Properties
JChem
Acid pKa
19.984213
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7969816
LogD (pH = 7.4)
1.7972832
Log P
1.7972871
Molar Refractivity
46.2373
Polarizability
15.834674
Polar Surface Area
52.04
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
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Molecule Details
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References
Bioactivity
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