Molecule

ID:68910

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃IO₂
Molecular Mass
316.0158396
Exact Mass
315.92081203
Charge
0
InChI
InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-6(12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChIKey
NRBYTEOMUOSDNU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1I)C(F)(F)F
Isomeric Smiles
C(=O)(c1c(ccc(c1)C(F)(F)F)I)O
Calculated Properties
JChem
Acid pKa
3.1647017
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1272418
LogD (pH = 7.4)
-0.013825891
Log P
3.4376216
Molar Refractivity
52.6504
Polarizability
19.634094
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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