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3-Amino-1-(4-chloro-benzyl)-5-nitro-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204168 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)C(C(=O)N2Cc1ccc(cc1)Cl)N)[N+](=O)[O-] FORMULA: C15H12ClN3O3
MASS: 317.7271
EXACT MASS: 317.0567189
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 1.0392 0.6000 0.0000
C 4 1.2000 1.0393 0.6000 0.0000
C 5 1.0392 1.2000 1.0392 0.6000 0.0000
C 6 0.5999 1.0392 1.1999 1.0392 0.6000 0.0000
N 7 1.7913 1.6206 1.0963 0.6000 0.9709 1.5385
C 8 1.9853 1.9854 1.5627 0.9708 0.9708 1.5627
C 9 1.6205 1.7913 1.5385 0.9709 0.6001 1.0963
N 10 1.8967 2.2342 2.1150 1.6001 1.0798 1.2979
C 11 2.2340 1.8965 1.2977 1.0794 1.5998 2.1147
C 12 2.6445 2.3300 1.7324 1.4624 1.9245 2.4761
C 13 3.0791 2.6908 2.0945 1.9426 2.4524 2.9778
C 14 3.6091 3.2459 2.6470 2.4428 2.9081 3.4621
C 15 3.7526 3.4668 2.8705 2.5543 2.9307 3.5167
C 16 3.4051 3.1948 2.6180 2.2112 2.5056 3.1033
C 17 2.8373 2.6290 2.0578 1.6420 1.9583 2.5519
Cl 18 4.4402 4.1617 3.5655 3.2405 3.5913 4.1838
O 19 2.7557 2.7556 2.2991 1.7261 1.7264 2.2995
N 20 0.8020 1.2550 1.8031 1.9990 1.7504 1.1780
O 21 1.8428 2.4140 2.8727 2.8716 2.4113 1.8409
O 22 1.7368 1.7883 2.3721 2.8062 2.7736 2.2943
N 7 C 8 C 9 N 10 C 11 C 12
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N 7 0.0000
C 8 0.6000 0.0000
C 9 0.9709 0.6000 0.0000
N 10 1.6494 1.1936 0.6812 0.0000
C 11 0.6809 1.1934 1.6491 2.3237 0.0000
C 12 0.9554 1.3116 1.8561 2.5004 0.4369 0.0000
C 13 1.4974 1.8806 2.4224 3.0697 0.8634 0.5693
C 14 1.9374 2.2081 2.7898 3.3963 1.3752 0.9862
C 15 1.9836 2.0973 2.6972 3.2366 1.5754 1.1388
C 16 1.6141 1.6069 2.2027 2.7027 1.3883 0.9863
C 17 1.0460 1.1149 1.7137 2.2787 0.8842 0.5694
Cl 18 2.6610 2.7136 3.3104 3.7990 2.2699 1.8335
O 19 1.2290 0.7767 1.2295 1.5664 1.5653 1.4507
N 20 2.5841 2.7208 2.2737 2.3661 3.0343 3.4465
O 21 3.3749 3.3016 2.7303 2.4885 3.9509 4.3170
O 22 3.4005 3.6961 3.3570 3.5661 3.6632 4.0999
C 13 C 14 C 15 C 16 C 17 Cl 18
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C 13 0.0000
C 14 0.5695 0.0000
C 15 0.9863 0.5694 0.0000
C 16 1.1388 0.9862 0.5693 0.0000
C 17 0.9862 1.1388 0.9862 0.5695 0.0000
Cl 18 1.6179 1.0854 0.6950 1.1078 1.6330 0.0000
O 19 1.9463 2.0745 1.7706 1.2048 0.9675 2.2605
N 20 3.8745 4.4089 4.5531 4.1949 3.6291 5.2393
O 21 4.8142 5.3031 5.3410 4.8975 4.3635 5.9947
O 22 4.4071 4.9740 5.2386 4.9829 4.4172 5.9330
O 19 N 20 O 21 O 22
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O 19 0.0000
N 20 3.4724 0.0000
O 21 3.9441 1.2500 0.0000
O 22 4.4722 1.2526 2.1673 0.0000
ATOMIC CHARGES
C 1 0.2898812730
C 2 0.0765273421
C 3 0.0209535965
C 4 0.0524158185
C 5 0.0236236293
C 6 0.0741102365
N 7 -0.2531504674
C 8 0.2513286031
C 9 0.1917127279
N 10 -0.1181820321
C 11 0.1247595756
C 12 -0.0019450881
C 13 -0.0017360772
C 14 0.0111252083
C 15 0.0576531164
C 16 0.0111252083
C 17 -0.0017360772
Cl 18 -0.0822447037
O 19 -0.2726003726
N 20 0.0809049928
O 21 0.0414809301
O 22 -0.5760074400
BOND ANGLES
19 8 9 O2 C2 C3 126.051
8 9 5 C2 C3 Car 107.993
8 9 10 C2 C3 N3 137.290
10 9 5 N3 C3 Car 114.717
9 5 6 C3 Car Car 131.997
5 9 10 Car C3 N3 114.717
8 7 11 C2 Nam C3 137.303
7 11 12 Nam C3 Car 115.721
20 1 2 Ntr Car Car 126.453
1 2 3 Car Car Car 119.993
18 15 16 Cl Car Car 122.053
15 16 17 Car Car Car 119.997
16 15 18 Car Car Cl 122.053
2 1 20 Car Car Ntr 126.453
1 20 21 Car Ntr O2 126.406
1 20 22 Car Ntr O- 113.595
9 8 19 C3 C2 O2 126.051
7 4 5 Nam Car Car 108.006
4 5 6 Car Car Car 120.002
5 4 7 Car Car Nam 108.006
4 7 11 Car Nam C3 114.704
4 7 8 Car Nam C2 107.993
11 7 8 C3 Nam C2 137.303
7 8 9 Nam C2 C3 108.008
7 8 19 Nam C2 O2 125.942
22 20 21 O- Ntr O2 120.000
21 20 22 O2 Ntr O- 120.000
TORSION ANGLES
19 8 9 5 179.974
19 8 9 10 0.026
7 8 9 5 0.026
7 8 9 10 179.974
8 9 5 4 0.026
8 9 5 6 179.974
10 9 5 4 179.974
10 9 5 6 0.026
4 7 11 12 179.974
8 7 11 12 0.026
7 11 12 13 179.974
7 11 12 17 0.026
20 1 2 3 179.974
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
11 12 13 14 179.974
17 12 13 14 0.026
12 13 14 15 0.026
13 14 15 16 0.026
13 14 15 18 179.974
14 15 16 17 0.026
18 15 16 17 179.974
15 16 17 12 0.026
16 17 12 11 179.974
16 17 12 13 0.026
2 1 20 21 179.974
2 1 20 22 0.026
6 1 20 21 0.026
6 1 20 22 179.974
3 4 5 9 179.974
3 4 5 6 0.026
7 4 5 9 0.026
7 4 5 6 179.974
9 5 6 1 179.974
4 5 6 1 0.026
5 6 1 2 0.026
5 6 1 20 179.974
3 4 7 11 0.026
3 4 7 8 179.974
5 4 7 11 179.974
5 4 7 8 0.026
11 7 8 9 179.974
11 7 8 19 0.026
4 7 8 9 0.026
4 7 8 19 179.974
CHIRAL ATOMS
N 7 is chiral: counterclockwise
C 9 is chiral: counterclockwise
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