Molecule

ID:54415

General Information
Structure
MolImage
Molecular Formula
C₈H₄FIN₂O₂
Molecular Mass
306.0324332
Exact Mass
305.9301536
Charge
0
InChI
InChI=1S/C8H4FIN2O2/c9-5-4(8(13)14)3-1-2-11-7(3)12-6(5)10/h1-2H,(H,11,12)(H,13,14)
InChIKey
BZYLLSIPXQAKJK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(F)c(I)nc2c1cc[nH]2
Isomeric Smiles
c1(c(nc2c(c1C(=O)O)cc[nH]2)I)F
Calculated Properties
JChem
Acid pKa
4.3383026
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.79483265
LogD (pH = 7.4)
-0.95116425
Log P
1.9836143
Molar Refractivity
55.4834
Polarizability
21.608658
Polar Surface Area
65.98
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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