Molecule

ID:136338

General Information
Structure
Molecular Formula
C₁₅H₁₁I₄NO₄
Molecular Mass
788.78187806
Exact Mass
788.72695789
Charge
0
InChI
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/i1+1,2+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,13+1,14+1
InChIKey
XUIIKFGFIJCVMT-HTYRUWRGSA-N
Canonic Smiles
OC(=O)[C@H](C[13c]1[13cH][13c](I)[13c]([13c]([13cH]1)I)O[13c]1[13cH][13c](I)[13c]([13c]([13cH]1)I)O)N
Isomeric Smiles
[13cH]1[13c]([13cH][13c]([13c]([13c]1I)O[13c]1[13cH][13c]([13c]([13c]([13cH]1)I)O)I)I)C[C@@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
0.27336746
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.722463
LogD (pH = 7.4)
3.4409168
Log P
3.727307
Molar Refractivity
126.788
Polarizability
50.46104
Polar Surface Area
92.78
Rotatable Bonds
5
Lipinski's Rule of Five
false
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