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3-Amino-1-(3,4-dichloro-benzyl)-5-nitro-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204171 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)C(C(=O)N2Cc1ccc(c(c1)Cl)Cl)N)[N+](=O)[O-] FORMULA: C15H11Cl2N3O3
MASS: 352.1721
EXACT MASS: 351.0177466
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.4429 0.0000
C 3 0.7670 0.4428 0.0000
C 4 0.8857 0.7670 0.4428 0.0000
C 5 0.7670 0.8857 0.7670 0.4429 0.0000
C 6 0.4428 0.7671 0.8857 0.7671 0.4428 0.0000
N 7 1.3220 1.1960 0.8091 0.4428 0.7165 1.1355
C 8 1.4653 1.4653 1.1534 0.7166 0.7166 1.1534
C 9 1.1961 1.3221 1.1355 0.7166 0.4429 0.8092
N 10 1.3999 1.6490 1.5610 1.1810 0.7969 0.9579
C 11 1.6176 1.3627 0.9204 0.7724 1.1645 1.5382
C 12 1.9518 1.7196 1.2786 1.0793 1.4204 1.8275
C 13 2.3099 2.0321 1.5908 1.4621 1.8288 2.2234
C 14 2.6780 2.4264 1.9837 1.8071 2.1330 2.5500
C 15 2.7353 2.5445 2.1081 1.8496 2.1044 2.5414
C 16 2.4403 2.3026 1.8837 1.5646 1.7610 2.2034
C 17 2.0297 1.8825 1.4643 1.1490 1.3770 1.8154
Cl 18 3.2377 3.0603 2.6255 2.3534 2.5800 3.0213
Cl 19 2.6516 2.5909 2.2053 1.8254 1.9106 2.3452
O 20 2.0229 2.0228 1.6862 1.2632 1.2633 1.6865
N 21 0.6123 0.9411 1.3482 1.4963 1.3146 0.8923
O 22 0.6431 0.6082 0.4414 0.2517 0.3271 0.5312
O 23 1.6018 1.5891 2.0026 2.3529 2.3615 2.0228
N 7 C 8 C 9 N 10 C 11 C 12
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N 7 0.0000
C 8 0.4429 0.0000
C 9 0.7165 0.4428 0.0000
N 10 1.2173 0.8809 0.5028 0.0000
C 11 0.4995 0.8913 1.2158 1.7156 0.0000
C 12 0.7052 0.9680 1.3698 1.8454 0.3621 0.0000
C 13 1.1187 1.3820 1.7898 2.2620 0.6941 0.4203
C 14 1.4174 1.5863 2.0215 2.4573 1.0669 0.7279
C 15 1.4188 1.4662 1.9085 2.2912 1.2018 0.8406
C 16 1.1219 1.0848 1.5216 1.8811 1.0457 0.7279
C 17 0.7078 0.7553 1.1969 1.6176 0.6611 0.4203
Cl 18 1.9162 1.9067 2.3409 2.6743 1.7210 1.3597
Cl 19 1.3990 1.1941 1.5723 1.8104 1.4689 1.1982
O 20 0.8970 0.5622 0.8973 1.1487 1.1761 1.0659
N 21 1.9286 2.0308 1.7010 1.7681 2.2271 2.5638
O 22 0.6792 0.8665 0.7294 1.1238 1.0197 1.3310
O 23 2.7851 3.0282 2.7969 2.9672 2.9004 3.2625
C 13 C 14 C 15 C 16 C 17 Cl 18
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C 13 0.0000
C 14 0.4202 0.0000
C 15 0.7279 0.4203 0.0000
C 16 0.8405 0.7280 0.4203 0.0000
C 17 0.7280 0.8406 0.7279 0.4202 0.0000
Cl 18 1.2006 0.8075 0.5192 0.8226 1.2108 0.0000
Cl 19 1.3510 1.1970 0.8064 0.5105 0.8082 0.9479
O 20 1.4009 1.4514 1.1934 0.7731 0.6735 1.5307
N 21 2.9177 3.2895 3.3451 3.0413 2.6347 3.8447
O 22 1.7117 2.0588 2.0952 1.7976 1.3866 2.5953
O 23 3.5166 3.9312 4.1012 3.8854 3.4654 4.6202
Cl 19 O 20 N 21 O 22 O 23
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Cl 19 0.0000
O 20 0.6791 0.0000
N 21 3.2247 2.5749 0.0000
O 22 2.0277 1.4282 1.2501 0.0000
O 23 4.1783 3.5903 1.2472 2.1627 0.0000
ATOMIC CHARGES
C 1 0.2898812730
C 2 0.0765273421
C 3 0.0209535965
C 4 0.0524158201
C 5 0.0236236293
C 6 0.0741102365
N 7 -0.2531501168
C 8 0.2513286044
C 9 0.1917127279
N 10 -0.1181820321
C 11 0.1247860536
C 12 -0.0011061285
C 13 -0.0016824491
C 14 0.0119785287
C 15 0.0681793043
C 16 0.0679379808
C 17 0.0096467686
Cl 18 -0.0813649731
Cl 19 -0.0813742764
O 20 -0.2726003726
N 21 0.0809049928
O 22 0.0414809301
O 23 -0.5760074400
BOND ANGLES
5 4 7 Car Car Nam 107.992
4 7 8 Car Nam C2 108.011
4 7 11 Car Nam C3 109.948
11 7 8 C3 Nam C2 142.041
7 8 9 Nam C2 C3 107.997
7 8 20 Nam C2 O2 125.951
20 8 9 O2 C2 C3 126.052
8 9 5 C2 C3 Car 108.006
8 9 10 C2 C3 N3 137.289
10 9 5 N3 C3 Car 114.705
9 5 6 C3 Car Car 132.002
5 9 10 Car C3 N3 114.705
8 7 11 C2 Nam C3 142.041
7 11 12 Nam C3 Car 108.816
21 1 2 Ntr Car Car 125.465
1 2 3 Car Car Car 119.992
18 15 16 Cl Car Car 121.877
15 16 17 Car Car Car 120.009
15 16 19 Car Car Cl 119.759
19 16 17 Cl Car Car 120.233
16 17 12 Car Car Car 120.004
16 15 18 Car Car Cl 121.877
17 16 19 Car Car Cl 120.233
2 1 21 Car Car Ntr 125.465
1 21 22 Car Ntr O2 5.415
1 21 23 Car Ntr O- 114.586
9 8 20 C3 C2 O2 126.052
7 4 5 Nam Car Car 107.992
4 5 6 Car Car Car 120.004
23 21 22 O- Ntr O2 120.001
22 21 23 O2 Ntr O- 120.001
TORSION ANGLES
3 4 7 8 179.974
3 4 7 11 0.026
5 4 7 8 0.026
5 4 7 11 179.974
4 7 8 9 0.026
4 7 8 20 179.974
11 7 8 9 179.974
11 7 8 20 0.026
7 8 9 5 0.026
7 8 9 10 179.974
20 8 9 5 179.974
20 8 9 10 0.026
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
21 1 2 3 179.974
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 7 179.974
2 3 4 5 0.026
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
14 15 16 19 179.974
18 15 16 17 179.974
18 15 16 19 0.026
15 16 17 12 0.026
19 16 17 12 179.974
16 17 12 11 179.974
16 17 12 13 0.026
2 1 21 22 179.974
2 1 21 23 0.026
6 1 21 22 0.026
6 1 21 23 179.974
7 4 5 9 0.026
7 4 5 6 179.974
3 4 5 9 179.974
3 4 5 6 0.026
9 5 6 1 179.974
4 5 6 1 0.026
5 6 1 2 0.026
5 6 1 21 179.974
CHIRAL ATOMS
N 7 is chiral: counterclockwise
C 9 is chiral: counterclockwise
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