Molecule

ID:8767

General Information
Structure
Molecular Formula
C₆H₄F₄N₂
Molecular Mass
180.1029728
Exact Mass
180.03106102
Charge
0
InChI
InChI=1S/C6H4F4N2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H2
InChIKey
PEMNTZYICNLRSQ-UHFFFAOYSA-N
Canonic Smiles
Nc1c(N)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)N)N)F)F)F
Calculated Properties
JChem
Acid pKa
16.390575
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8861971
LogD (pH = 7.4)
0.8862016
Log P
0.8862017
Molar Refractivity
36.3244
Polarizability
11.936037
Polar Surface Area
52.04
Rotatable Bonds
0
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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