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3-Amino-1-(3-chloro-benzyl)-5-nitro-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204169 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)C(C(=O)N2Cc1cc(ccc1)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 0.4429 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 0.7670 0.8856 0.7670 0.4428 0.0000
N 7 1.3220 1.1960 0.8091 0.4428 0.7165 1.1354
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 1.5381
C 12 1.9518 1.7196 1.2786 1.0793 1.4204 1.8274
C 13 2.2826 1.9980 1.5576 1.4415 1.8155 2.2049
C 14 2.6686 2.4045 1.9622 1.8051 2.1443 2.5553
C 15 2.7627 2.5566 2.1173 1.8777 2.1499 2.5836
C 16 2.4964 2.3455 1.9214 1.6164 1.8285 2.2700
C 17 2.0787 1.9267 1.5060 1.1969 1.4288 1.8669
Cl 18 3.0616 2.7652 2.3284 2.2190 2.5791 2.9793
O 19 2.0882 2.0881 1.7497 1.3279 1.3281 1.7500
N 20 0.6123 0.9411 1.3482 1.4963 1.3146 0.8923
O 21 0.6431 0.6082 0.4414 0.2517 0.3271 0.5311
O 22 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 1.1092 1.3873 1.7891 2.2656 0.6704 0.4203
C 14 1.4278 1.6200 2.0509 2.4958 1.0521 0.7279
C 15 1.4539 1.5288 1.9716 2.3659 1.2024 0.8406
C 16 1.1750 1.1617 1.6008 1.9673 1.0618 0.7280
C 17 0.7566 0.8060 1.2480 1.6657 0.6857 0.4203
Cl 18 1.8642 2.0754 2.5040 2.9520 1.4499 1.1591
O 19 0.9575 0.6279 0.9579 1.1935 1.2220 1.0957
N 20 1.9286 2.0308 1.7010 1.7681 2.2271 2.5638
O 21 0.6792 0.8665 0.7294 1.1238 1.0197 1.3310
O 22 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 0.7278 0.4202 0.0000
C 16 0.8405 0.7280 0.4203 0.0000
C 17 0.7279 0.8405 0.7279 0.4202 0.0000
Cl 18 0.7800 0.4564 0.7371 1.1307 1.2955 0.0000
O 19 1.4449 1.5129 1.2661 0.8459 0.7173 1.9515
N 20 2.8890 3.2789 3.3740 3.1001 2.6844 3.6666
O 21 1.6900 2.0566 2.1258 1.8533 1.4357 2.4685
O 22 3.4749 3.8944 4.1022 3.9240 3.5080 4.1946
O 19 N 20 O 21 O 22
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O 19 0.0000
N 20 2.6390 0.0000
O 21 1.4938 1.2501 0.0000
O 22 3.6560 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 -0.2531501196
C 8 0.2513286044
C 9 0.1917127279
N 10 -0.1181820321
C 11 0.1247853870
C 12 -0.0011594273
C 13 0.0087934312
C 14 0.0574116738
C 15 0.0113752883
C 16 0.0005966613
C 17 -0.0025482209
Cl 18 -0.0822539817
O 19 -0.2726003726
N 20 0.0809049928
O 21 0.0414809301
O 22 -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 19 Nam C2 O2 125.951
19 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 132.013
5 9 10 Car C3 N3 114.705
8 7 11 C2 Nam C3 142.041
7 11 12 Nam C3 Car 108.816
20 1 2 Ntr Car Car 125.465
1 2 3 Car Car Car 119.992
18 14 15 Cl Car Car 114.386
14 15 16 Car Car Car 120.004
15 14 18 Car Car Cl 114.386
2 1 20 Car Car Ntr 125.465
1 20 21 Car Ntr O2 5.415
1 20 22 Car Ntr O- 114.586
9 8 19 C3 C2 O2 126.052
7 4 5 Nam Car Car 107.992
4 5 6 Car Car Car 119.992
22 20 21 O- Ntr O2 120.001
21 20 22 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 19 179.974
11 7 8 9 179.974
11 7 8 19 0.026
7 8 9 5 0.026
7 8 9 10 179.974
19 8 9 5 179.974
19 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
20 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
12 13 14 18 179.974
13 14 15 16 0.026
18 14 15 16 179.974
14 15 16 17 0.026
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
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 20 179.974
CHIRAL ATOMS
N 7 is chiral: counterclockwise
C 9 is chiral: counterclockwise
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