Molecule

ID:9010

General Information
Structure
Molecular Formula
C₇H₅Cl₂F₃N₂
Molecular Mass
245.0292096
Exact Mass
243.97818819
Charge
0
InChI
InChI=1S/C7H5Cl2F3N2/c8-3-1-4(7(10,11)12)6(14-13)5(9)2-3/h1-2,14H,13H2
InChIKey
ULVONSNGBHOIOM-UHFFFAOYSA-N
Canonic Smiles
NNc1c(Cl)cc(cc1C(F)(F)F)Cl
Isomeric Smiles
c1(cc(cc(c1NN)Cl)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.196302
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3784072
LogD (pH = 7.4)
3.449835
Log P
3.4508262
Molar Refractivity
51.348
Polarizability
18.090656
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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