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3-Amino-1-benzyl-5-nitro-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204167 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)C(C(=O)N2Cc1ccccc1)N)[N+](=O)[O-] FORMULA: C15H13N3O3
MASS: 283.2820
EXACT MASS: 283.0956913
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.4428 0.0000
C 3 0.7671 0.4429 0.0000
C 4 0.8857 0.7671 0.4428 0.0000
C 5 0.7671 0.8857 0.7670 0.4428 0.0000
C 6 0.4428 0.7670 0.8857 0.7671 0.4429 0.0000
N 7 1.3221 1.1961 0.8091 0.4429 0.7165 1.1355
C 8 1.4653 1.4653 1.1533 0.7165 0.7165 1.1534
C 9 1.1961 1.3221 1.1355 0.7165 0.4428 0.8092
N 10 1.3999 1.6490 1.5610 1.1810 0.7969 0.9579
C 11 1.6606 1.4378 0.9998 0.7891 1.1458 1.5429
C 12 2.0530 1.8611 1.4276 1.1677 1.4542 1.8816
C 13 2.3878 2.1439 1.7012 1.5156 1.8445 2.2593
C 14 2.7717 2.5495 2.1080 1.8895 2.1800 2.6094
C 15 2.8595 2.6964 2.2664 1.9772 2.1943 2.6361
C 16 2.5865 2.4775 2.0690 1.7251 1.8782 2.3206
C 17 2.1700 2.0578 1.6526 1.3049 1.4756 1.9185
O 18 2.0179 2.0178 1.6813 1.2581 1.2583 1.6817
N 19 0.6632 0.9586 1.3779 1.5488 1.3856 0.9696
O 20 0.5871 0.5191 0.3765 0.2992 0.4060 0.5408
O 21 1.6919 1.6700 2.0792 2.4353 2.4504 2.1142
N 7 C 8 C 9 N 10 C 11 C 12
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N 7 0.0000
C 8 0.4428 0.0000
C 9 0.7166 0.4429 0.0000
N 10 1.2174 0.8810 0.5028 0.0000
C 11 0.4428 0.7891 1.1459 1.6389 0.0000
C 12 0.7471 0.9009 1.3318 1.7791 0.4328 0.0000
C 13 1.1282 1.3210 1.7497 2.1992 0.7279 0.4203
C 14 1.4750 1.5800 2.0222 2.4297 1.1165 0.7279
C 15 1.5374 1.5213 1.9569 2.3019 1.2730 0.8405
C 16 1.2841 1.1751 1.5944 1.9046 1.1305 0.7279
C 17 0.8638 0.7933 1.2305 1.6001 0.7492 0.4203
O 18 0.8923 0.5572 0.8928 1.1455 1.0344 0.8846
N 19 1.9848 2.1005 1.7787 1.8553 2.3188 2.7157
O 20 0.7398 0.9515 0.8180 1.2023 1.0777 1.4659
O 21 2.8658 3.1139 2.8865 3.0595 3.0694 3.5013
C 13 C 14 C 15 C 16 C 17 O 18
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C 13 0.0000
C 14 0.4203 0.0000
C 15 0.7279 0.4203 0.0000
C 16 0.8406 0.7280 0.4203 0.0000
C 17 0.7280 0.8406 0.7279 0.4203 0.0000
O 18 1.2534 1.3653 1.1699 0.7618 0.5360 0.0000
N 19 3.0443 3.4326 3.5219 3.2420 2.8277 2.6429
O 20 1.8057 2.1854 2.2759 2.0170 1.5977 1.5072
O 21 3.7329 4.1510 4.3418 4.1443 3.7255 3.6709
N 19 O 20 O 21
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N 19 0.0000
O 20 1.2500 0.0000
O 21 1.2501 2.1651 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 -0.2531504702
C 8 0.2513286031
C 9 0.1917127279
N 10 -0.1181820321
C 11 0.1247589150
C 12 -0.0019981515
C 13 -0.0026016076
C 14 -0.0002688548
C 15 -0.0000186735
C 16 -0.0002688548
C 17 -0.0026016076
O 18 -0.2726003726
N 19 0.0809049928
O 20 0.0414809301
O 21 -0.5760074400
BOND ANGLES
5 4 7 Car Car Nam 108.004
4 7 8 Car Nam C2 107.989
4 7 11 Car Nam C3 126.002
11 7 8 C3 Nam C2 126.009
7 8 9 Nam C2 C3 108.015
7 8 18 Nam C2 O2 125.941
18 8 9 O2 C2 C3 126.044
8 9 5 C2 C3 Car 107.982
8 9 10 C2 C3 N3 137.297
10 9 5 N3 C3 Car 114.721
9 5 6 C3 Car Car 131.992
5 9 10 Car C3 N3 114.721
8 7 11 C2 Nam C3 126.009
7 11 12 Nam C3 Car 117.130
19 1 2 Ntr Car Car 118.804
1 2 3 Car Car Car 119.997
2 1 19 Car Car Ntr 118.804
1 19 20 Car Ntr O2 1.248
1 19 21 Car Ntr O- 121.249
9 8 18 C3 C2 O2 126.044
7 4 5 Nam Car Car 108.004
4 5 6 Car Car Car 119.997
21 19 20 O- Ntr O2 120.001
20 19 21 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 18 179.974
11 7 8 9 179.974
11 7 8 18 0.026
7 8 9 5 0.026
7 8 9 10 179.974
18 8 9 5 179.974
18 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
19 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
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 19 20 0.026
2 1 19 21 0.026
6 1 19 20 179.974
6 1 19 21 179.974
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 19 179.974
CHIRAL ATOMS
N 7 is chiral: counterclockwise
C 9 is chiral: counterclockwise
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