Molecule

ID:100445

General Information
Structure
MolImage
Molecular Formula
C₇H₅Cl₂F₃N₂
Molecular Mass
245.0292096
Exact Mass
243.97818819
Charge
0
InChI
InChI=1S/C7H5Cl2F3N2/c8-5-1-4(7(10,11)12)3(2-13)6(9)14-5/h1H,2,13H2
InChIKey
CSDRMDGRPGMSKE-UHFFFAOYSA-N
Canonic Smiles
NCc1c(Cl)nc(cc1C(F)(F)F)Cl
Isomeric Smiles
n1c(c(c(cc1Cl)C(F)(F)F)CN)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.36568168
LogD (pH = 7.4)
1.169621
Log P
2.407634
Molar Refractivity
50.0804
Polarizability
18.123844
Polar Surface Area
38.91
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
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Molecule Details
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References
Bioactivity
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