Molecule

ID:95104

General Information
Structure
MolImage
Molecular Formula
C₇H₇Cl₂F₃N₂
Molecular Mass
247.0450896
Exact Mass
245.99383825
Charge
0
InChI
InChI=1S/C7H6ClF3N2.ClH/c8-5-3-4(7(9,10)11)1-2-6(5)13-12;/h1-3,13H,12H2;1H
InChIKey
IPMASRPDUAIXJX-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cc1Cl)C(F)(F)F.Cl
Isomeric Smiles
N(c1c(cc(cc1)C(F)(F)F)Cl)N.Cl
Calculated Properties
JChem
Acid pKa
18.091751
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7232108
LogD (pH = 7.4)
2.8449647
Log P
2.8467815
Molar Refractivity
46.5432
Polarizability
16.089067
Polar Surface Area
38.05
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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