Molecule

ID:97234

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClF₅N₂
Molecular Mass
246.565076
Exact Mass
245.99831692
Charge
0
InChI
InChI=1S/C7H4ClF5N2/c8-3-1-2(7(11,12)13)4(9)5(10)6(3)15-14/h1,15H,14H2
InChIKey
CMWKKODQRWOJDL-UHFFFAOYSA-N
Canonic Smiles
NNc1c(Cl)cc(c(c1F)F)C(F)(F)F
Isomeric Smiles
Fc1c(cc(c(c1F)NN)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.159139
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0894709
LogD (pH = 7.4)
3.1278083
Log P
3.1321855
Molar Refractivity
46.976
Polarizability
15.986816
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
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Molecule Details
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References
Bioactivity
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