Molecule

ID:100685

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClF₇N₂
Molecular Mass
284.5618824
Exact Mass
283.99512336
Charge
0
InChI
InChI=1S/C7H4ClF7N2/c1-2-3(8)4(17-16-2)5(9,10)6(11,12)7(13,14)15/h1H3,(H,16,17)
InChIKey
AURQNTNYDNVWDY-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(F)(F)F)(F)F)(c1n[nH]c(c1Cl)C)F
Isomeric Smiles
[nH]1nc(c(c1C)Cl)C(C(C(F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
13.217135
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.746018
LogD (pH = 7.4)
3.7460194
Log P
3.74602
Molar Refractivity
44.6376
Polarizability
16.008108
Polar Surface Area
28.68
Rotatable Bonds
3
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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