Molecule

ID:9511

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClF₆N₂
Molecular Mass
280.5979992
Exact Mass
280.02019523
Charge
0
InChI
InChI=1S/C8H6F6N2.ClH/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)16-15;/h1-3,16H,15H2;1H
InChIKey
OPIOKSFIERNABH-UHFFFAOYSA-N
Canonic Smiles
NNc1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cl
Isomeric Smiles
c1(cc(cc(c1)NN)C(F)(F)F)C(F)(F)F.Cl
Calculated Properties
JChem
Acid pKa
19.875715
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9732144
LogD (pH = 7.4)
3.1183815
Log P
3.1205854
Molar Refractivity
47.7121
Polarizability
15.758318
Polar Surface Area
38.05
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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