Molecule

ID:95002

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClF₅N₂
Molecular Mass
234.554376
Exact Mass
233.99831692
Charge
0
InChI
InChI=1S/C6H3F5N2.ClH/c7-1-2(8)4(10)6(13-12)5(11)3(1)9;/h13H,12H2;1H
InChIKey
XMGBGXUOKHARDZ-UHFFFAOYSA-N
Canonic Smiles
NNc1c(F)c(F)c(c(c1F)F)F.Cl
Isomeric Smiles
N(c1c(c(c(c(c1F)F)F)F)F)N.Cl
Calculated Properties
JChem
Acid pKa
11.846082
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0347013
LogD (pH = 7.4)
2.0548246
Log P
2.078398
Molar Refractivity
36.8467
Polarizability
12.154789
Polar Surface Area
38.05
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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