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4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide |
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ID: BBC/463 CAS:364-62-5 Supplier:Aronis SMILES:c1(c(cc(c(c1)Cl)N)OC)C(=O)NCCN(CC)CC FORMULA: C14H22ClN3O2
MASS: 299.7964
EXACT MASS: 299.1400546
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.3353 0.0000
C 3 1.3299 2.3088 0.0000
C 4 1.3294 2.3070 2.3031 0.0000
C 5 2.3057 1.3323 2.6597 3.5211 0.0000
C 6 2.2979 2.6623 1.3216 3.5113 2.3043 0.0000
C 7 2.6531 2.2979 2.2987 3.9825 1.3206 1.3353
O 8 2.3056 2.6647 3.5201 1.3305 3.9970 4.6035
N 9 2.3052 3.5235 2.6656 1.3277 4.6110 3.9872
N 10 3.9870 3.5194 3.5129 5.3164 2.3012 2.3052
Cl 11 3.5163 3.9927 2.3004 4.6035 3.5162 1.3305
O 12 2.3112 1.3347 3.5269 2.6642 2.3154 3.9970
N 13 5.7934 6.9096 6.0936 4.6027 8.0882 7.3954
C 14 3.5255 4.6163 3.9987 2.3093 5.8059 5.3203
C 15 4.6121 5.8061 4.8013 3.5234 6.9179 6.0920
C 16 6.9091 8.0916 7.0381 5.7948 9.2148 8.2979
C 17 6.0920 7.0375 6.6479 4.7930 8.3057 7.9695
C 18 3.5169 2.2957 4.6044 3.9892 2.6599 4.7924
C 19 8.0887 9.2165 8.3057 6.9096 10.3885 9.5819
C 20 7.4076 8.3099 7.9842 6.0976 9.5954 9.3058
C 7 O 8 N 9 N 10 Cl 11 O 12
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C 7 0.0000
O 8 4.7909 0.0000
N 9 4.7931 2.2956 0.0000
N 10 1.3339 6.0965 6.0944 0.0000
Cl 11 2.3072 5.7961 4.7982 2.6538 0.0000
O 12 3.5202 2.3075 3.9918 4.6166 5.3275 0.0000
N 13 8.2974 4.7840 3.5127 9.5837 7.9764 7.0324
C 14 6.0961 2.6572 1.3331 7.4085 6.1000 4.8006
C 15 7.0375 3.9892 2.3069 8.3061 6.6517 6.1012
C 16 9.3042 6.0862 4.6038 10.5510 8.7193 8.3037
C 17 8.7122 4.5998 3.9824 10.0347 8.7155 6.9073
C 18 3.9805 3.5234 5.3168 4.7956 6.0909 1.3251
C 19 10.5502 7.0311 5.7937 11.8153 10.0375 9.3087
C 20 10.0376 5.7934 5.3186 11.3627 10.0422 8.0890
N 13 C 14 C 15 C 16 C 17 C 18
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N 13 0.0000
C 14 2.2933 0.0000
C 15 1.3247 1.3320 0.0000
C 16 1.3328 3.5116 2.2969 0.0000
C 17 1.3217 2.6492 2.2979 2.2973 0.0000
C 18 8.2990 6.0973 7.4085 9.5866 8.0875 0.0000
C 19 2.3069 4.6003 3.5127 1.3277 2.6597 10.5545
C 20 2.3056 3.9855 3.5199 2.6600 1.3363 9.2148
C 19 C 20
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C 19 0.0000
C 20 2.3073 0.0000
ATOMIC CHARGES
C 1 0.0898449274
C 2 0.1444791751
C 3 0.0203735925
C 4 0.2678011506
C 5 0.0559446265
C 6 0.0747026318
C 7 0.1026124558
O 8 -0.2682591011
N 9 -0.2000936701
N 10 -0.1270693776
Cl 11 -0.0808336080
O 12 -0.4712321575
N 13 -0.2711896211
C 14 0.1327440721
C 15 0.0958138653
C 16 0.0721901691
C 17 0.0721901691
C 18 0.2524702542
C 19 0.0187552229
C 20 0.0187552229
BOND ANGLES
5 7 6 Car Car Car 120.358
7 6 3 Car Car Car 119.804
6 7 5 Car Car Car 120.358
7 5 2 Car Car Car 120.031
TORSION ANGLES
5 2 1 3 0.026
5 2 1 4 179.974
12 2 1 3 179.974
12 2 1 4 0.026
6 3 1 2 0.026
6 3 1 4 179.974
8 4 1 2 0.026
8 4 1 3 179.974
9 4 1 2 179.974
9 4 1 3 0.026
7 5 2 1 0.026
7 5 2 12 179.974
7 6 3 1 0.026
11 6 3 1 179.974
10 7 6 3 179.974
10 7 6 11 0.026
5 7 6 3 0.026
5 7 6 11 179.974
14 9 4 1 179.974
14 9 4 8 0.026
18 12 2 1 179.974
18 12 2 5 0.026
16 13 15 14 179.974
17 13 15 14 0.026
15 14 9 4 179.974
13 15 14 9 179.974
19 16 13 15 179.974
19 16 13 17 0.026
20 17 13 15 179.974
20 17 13 16 0.026
6 7 5 2 0.026
10 7 5 2 179.974
CHIRAL ATOMS
N 13 is chiral: counterclockwise
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