Molecule

ID:33025

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃IN₂
Molecular Mass
312.0304396
Exact Mass
311.9371308
Charge
0
InChI
InChI=1S/C8H4F3IN2/c9-8(10,11)4-1-5-6(12)3-14-7(5)13-2-4/h1-3H,(H,13,14)
InChIKey
NSRVALWCFIYTLR-UHFFFAOYSA-N
Canonic Smiles
FC(c1cnc2c(c1)c(I)c[nH]2)(F)F
Isomeric Smiles
c1(cnc2c(c1)c(c[nH]2)I)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.947616
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0281441
LogD (pH = 7.4)
3.0285847
Log P
3.0285904
Molar Refractivity
54.2764
Polarizability
20.657967
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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