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Compound 145
  CheckMol                        TMF02:r0:m0
MF=C17H22I3N3O8 MW=777.09
 31 31  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4936   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2802   -2.2285   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3276   -2.2285   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5723   -1.4699   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -3.7221   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3395   -3.7221   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6434   -1.4699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -2.2167   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.0474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604   -4.4689   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -4.4570   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6552   -4.4570   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    0.0474   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -2.2048   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564   -1.4580   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -3.7102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -5.9506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -1.4462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -4.4570   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -6.6855   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -6.6855   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907   -2.1811   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -8.1791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025   -3.6747   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9065   -1.4225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -8.9140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2222   -2.1574   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -8.1554   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011  -10.4076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932  -11.1544   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12 02  0  1  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 12 01  0  1  0  0
M  END

Iomeprol

₹ 0.00 0.00

Chemical Name - Iomeprol
Mol Weight - 777.075
Smiles - CN(C(CO)=O)c(c(I)c(C(NCC(CO)O)=O)c(I)c1C(NCC(CO)O)=O)c1I

Property Name	Property Value
Mol Name	Iomeprol
Molweight	777.075
Monoisotopic Mass	776.854111
Clogp	-1.3007
Clogs	-3.813
H Acceptors	11
H Donors	7
Total Surface Area	376.38
Relative Psa	0.34829
Polar Surface Area	179.66
Druglikeness	5.4021
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.48387
Molecular Flexibility	0.61587
Molecular Complexity	0.91385
Fragments	1
Non H Atoms	31
Non Ch Atoms	14
Electronegative Atoms	14
Stereo Centers	2
Rotatable Bonds	10
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	13
Symmetric Atoms	11
Amides	3
Smiles	CN(C(CO)=O)c(c(I)c(C(NCC(CO)O)=O)c(I)c1C(NCC(CO)O)=O)c1I
InChIKey	InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
InChI	NJKDOADNQSYQEV-UHFFFAOYSA-N

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Iomeprol