Molecule

ID:94992

General Information
Structure
MolImage
Molecular Formula
C₇H₇Cl₂F₃N₂
Molecular Mass
247.0450896
Exact Mass
245.99383825
Charge
0
InChI
InChI=1S/C7H6ClF3N2.ClH/c8-4-1-2-6(13-12)5(3-4)7(9,10)11;/h1-3,13H,12H2;1H
InChIKey
JAMOEYAUPWJGNO-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cc1C(F)(F)F)Cl.Cl
Isomeric Smiles
N(c1c(cc(cc1)Cl)C(F)(F)F)N.Cl
Calculated Properties
JChem
Acid pKa
17.847776
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.725512
LogD (pH = 7.4)
2.8449924
Log P
2.8467815
Molar Refractivity
46.5432
Polarizability
16.074759
Polar Surface Area
38.05
Rotatable Bonds
2
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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