Molecule

ID:98235

General Information
Structure
MolImage
Molecular Formula
C₆H₆FIN₂
Molecular Mass
252.0281132
Exact Mass
251.95597442
Charge
0
InChI
InChI=1S/C6H6FIN2/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,9-10H2
InChIKey
LYGZTWKRKJEMNQ-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(N)c(c(c1)F)N
Isomeric Smiles
Nc1c(c(cc(c1)I)F)N
Calculated Properties
JChem
Acid pKa
18.701838
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3865591
LogD (pH = 7.4)
1.3870343
Log P
1.3870404
Molar Refractivity
49.0377
Polarizability
17.686644
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
No Data Available
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Molecule Details
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References
Bioactivity
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