Molecule

ID:98599

General Information
Structure
MolImage
Molecular Formula
C₅HF₆IN₂
Molecular Mass
329.9697292
Exact Mass
329.90886536
Charge
0
InChI
InChI=1S/C5HF6IN2/c6-4(7,8)2-1(12)3(14-13-2)5(9,10)11/h(H,13,14)
InChIKey
OTYORVJCWWESOF-UHFFFAOYSA-N
Canonic Smiles
Ic1c([nH]nc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
[nH]1c(c(c(n1)C(F)(F)F)I)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.748864
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2655406
LogD (pH = 7.4)
3.1119275
Log P
3.2679226
Molar Refractivity
44.5608
Polarizability
16.28237
Polar Surface Area
28.68
Rotatable Bonds
2
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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