Molecule

ID:54502

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃INO₂
Molecular Mass
333.0463596
Exact Mass
332.94736113
Charge
0
InChI
InChI=1S/C8H7F3INO2/c1-14-6-5(12)4(8(9,10)11)3-13-7(6)15-2/h3H,1-2H3
InChIKey
ZFISGSRXCHTAGD-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ncc(c1I)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1I)OC)OC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.841477
LogD (pH = 7.4)
2.8414812
Log P
2.8414814
Molar Refractivity
56.4772
Polarizability
21.435144
Polar Surface Area
31.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation