Molecule

ID:54552

General Information
Structure
MolImage
Molecular Formula
C₈H₄FIN₂O
Molecular Mass
290.0330332
Exact Mass
289.93523898
Charge
0
InChI
InChI=1S/C8H4FIN2O/c9-6-5(3-13)4-1-2-11-8(4)12-7(6)10/h1-3H,(H,11,12)
InChIKey
YJIKRYDWORORPW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(F)c(I)nc2c1cc[nH]2
Isomeric Smiles
c1(c(nc2c(c1C=O)cc[nH]2)I)F
Calculated Properties
JChem
Acid pKa
14.413291
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.038534
LogD (pH = 7.4)
2.0385337
Log P
2.038534
Molar Refractivity
54.8112
Polarizability
21.036602
Polar Surface Area
45.75
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
References
Bioactivity
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