Molecule

ID:130068

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈I₃NO₃
Molecular Mass
641.02173
Exact Mass
640.84208744
Charge
0
InChI
InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
YMOXVLQZFAUUKI-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)Nc1c(I)cc(c(c1I)CC(C(=O)O)CC)I
Isomeric Smiles
CCCC(=O)Nc1c(cc(c(c1I)CC(CC)C(=O)O)I)I
Calculated Properties
JChem
Acid pKa
2.5167134
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.337704
LogD (pH = 7.4)
2.7021012
Log P
6.212766
Molar Refractivity
115.3205
Polarizability
44.653458
Polar Surface Area
66.4
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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