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2-chloroethyl (3,5-diiodo-4-oxo-1(4H)-pyridinyl)acetate |
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ID: BBC/402 Supplier:Aronis SMILES:c1(c(=O)c(cn(c1)CC(=O)OCCCl)I)I FORMULA: C9H8ClI2NO3
MASS: 467.4267
EXACT MASS: 466.8282168
INTERATOMIC DISTANCES
C 1 C 2 C 3 N 4 C 5 C 6
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C 1 0.0000
C 2 2.2890 0.0000
C 3 1.3210 1.3291 0.0000
N 4 2.2848 2.2916 2.6491 0.0000
C 5 1.3137 2.6491 2.2916 1.3291 0.0000
C 6 2.6541 1.3335 2.3106 1.3262 2.3064 0.0000
C 7 3.9980 4.6166 4.8076 2.3250 2.6843 3.5293
C 8 3.5084 3.5179 3.9892 1.3401 2.3097 2.3041
O 9 2.3042 2.3019 1.3308 3.9800 3.5089 3.5242
I 10 3.5085 1.3329 2.3055 3.5097 3.9821 2.3042
I 11 1.3417 3.5143 2.2999 3.5115 2.2957 3.9958
O 12 3.5353 4.8122 4.6250 2.6854 2.3334 4.0115
O 13 5.3242 5.7992 6.1012 3.5342 4.0106 4.6083
Cl 14 8.3230 9.2210 9.3240 6.9294 7.0659 8.0946
C 15 7.4228 8.1015 8.3230 5.8219 6.1265 6.9209
C 16 6.1117 6.9209 7.0536 4.6293 4.8255 5.8064
C 7 C 8 O 9 I 10 I 11 O 12
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C 7 0.0000
C 8 1.3339 0.0000
O 9 6.1089 5.3201 0.0000
I 10 5.8078 4.6083 2.6583 0.0000
I 11 4.8092 4.6053 2.6601 4.6054 0.0000
O 12 1.3416 2.3139 5.8170 6.1141 4.0053 0.0000
O 13 1.3263 2.3043 7.4135 6.9125 6.1076 2.3132
Cl 14 4.6044 5.7991 10.5748 10.3931 8.7481 4.7995
C 15 3.5228 4.6169 9.6108 9.2251 8.0061 4.0010
C 16 2.3043 3.5241 8.3250 8.0998 6.6748 2.6697
O 13 Cl 14 C 15 C 16
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O 13 0.0000
Cl 14 3.5199 0.0000
C 15 2.3126 1.3210 0.0000
C 16 1.3339 2.3001 1.3313 0.0000
ATOMIC CHARGES
C 1 0.0865737816
C 2 0.0865737816
C 3 0.2091057507
N 4 -0.3140943550
C 5 0.0854107650
C 6 0.0854107650
C 7 0.3403970080
C 8 0.2166504330
O 9 -0.2855580020
I 10 -0.0376163091
I 11 -0.0376163091
O 12 -0.2479230851
O 13 -0.4457706400
Cl 14 -0.1096205094
C 15 0.1421433560
C 16 0.2259335690
BOND ANGLES
2 6 4 Car Car Nar 118.994
6 4 5 Car Nar Car 120.595
4 6 2 Nar Car Car 118.994
6 2 3 Car Car Car 120.411
TORSION ANGLES
10 2 3 1 179.974
10 2 3 9 0.026
6 2 3 1 0.026
6 2 3 9 179.974
2 3 1 5 0.026
2 3 1 11 179.974
9 3 1 5 179.974
9 3 1 11 0.026
6 4 5 1 0.026
8 4 5 1 179.974
4 5 1 3 0.026
4 5 1 11 179.974
2 6 4 5 0.026
2 6 4 8 179.974
12 7 8 4 0.026
13 7 8 4 179.974
7 8 4 5 0.026
7 8 4 6 179.974
16 13 7 8 179.974
16 13 7 12 0.026
14 15 16 13 179.974
15 16 13 7 179.974
4 6 2 3 0.026
4 6 2 10 179.974
CHIRAL ATOMS
N 4 is chiral: counterclockwise
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