Molecule

ID:65691

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₃IN₂O₂
Molecular Mass
356.0399396
Exact Mass
355.92696004
Charge
0
InChI
InChI=1S/C9H4F3IN2O2/c10-9(11,12)3-1-14-7-6(4(13)2-15-7)5(3)8(16)17/h1-2H,(H,14,15)(H,16,17)
InChIKey
SKWWDEVCYKPVLQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(cnc2c1c(I)c[nH]2)C(F)(F)F
Isomeric Smiles
c1(cnc2c(c1C(=O)O)c(c[nH]2)I)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4200094
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6170551
LogD (pH = 7.4)
-0.7117845
Log P
2.6861732
Molar Refractivity
61.5326
Polarizability
23.243326
Polar Surface Area
65.98
Rotatable Bonds
2
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
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References
Bioactivity
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