Molecule

ID:54541

General Information
Structure
Molecular Formula
C₈H₄F₃IN₂
Molecular Mass
312.0304396
Exact Mass
311.9371308
Charge
0
InChI
InChI=1S/C8H4F3IN2/c9-8(10,11)5-3-14-7-4(6(5)12)1-2-13-7/h1-3H,(H,13,14)
InChIKey
GYRRXQBOUNXNLU-UHFFFAOYSA-N
Canonic Smiles
FC(c1cnc2c(c1I)cc[nH]2)(F)F
Isomeric Smiles
c1(cnc2c(c1I)cc[nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.493617
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0284505
LogD (pH = 7.4)
3.0285885
Log P
3.0285904
Molar Refractivity
54.2764
Polarizability
20.656788
Polar Surface Area
28.68
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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