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1-Allyl-3-amino-5-nitro-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204165 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)C(C(=O)N2CC=C)N)[N+](=O)[O-] FORMULA: C11H11N3O3
MASS: 233.2233
EXACT MASS: 233.0800412
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 0.4430 0.0000
C 5 0.7671 0.8857 0.7671 0.4428 0.0000
C 6 0.4428 0.7670 0.8857 0.7670 0.4429 0.0000
N 7 1.3221 1.1961 0.8091 0.4428 0.7165 1.1355
C 8 1.4653 1.4653 1.1534 0.7165 0.7165 1.1534
C 9 1.1961 1.3221 1.1355 0.7165 0.4428 0.8091
N 10 1.4179 1.6538 1.5510 1.1622 0.7911 0.9776
C 11 1.6860 1.4545 1.0147 0.8191 1.1824 1.5761
C 12 2.4499 2.1844 1.7419 1.5900 1.9387 2.3443
C 13 2.1073 1.8953 1.4569 1.2253 1.5329 1.9543
O 14 2.0570 2.0570 1.7196 1.2970 1.2970 1.7196
N 15 0.6090 0.9052 1.3231 1.4945 1.3361 0.9240
O 16 0.6417 0.5538 0.3618 0.2454 0.4066 0.5840
O 17 1.6561 1.6241 2.0304 2.3901 2.4120 2.0815
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 0.7166 0.4429 0.0000
N 10 1.1809 0.8345 0.4705 0.0000
C 11 0.4826 0.8303 1.1873 1.6401 0.0000
C 12 1.2230 1.4452 1.8674 2.2779 0.7708 0.0000
C 13 0.8192 1.0032 1.4297 1.8352 0.4429 0.4428
O 14 0.9288 0.5966 0.9288 1.1163 1.0921 1.4037
N 15 1.9309 2.0503 1.7328 1.8508 2.2878 3.0460
O 16 0.6871 0.9121 0.8014 1.1952 1.0503 1.8191
O 17 2.8192 3.0716 2.8492 3.0541 3.0285 3.6922
C 13 O 14 N 15 O 16 O 17
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C 13 0.0000
O 14 1.0035 0.0000
N 15 2.7136 2.6325 0.0000
O 16 1.4661 1.5056 1.2500 0.0000
O 17 3.4701 3.6678 1.2500 2.1650 0.0000
ATOMIC CHARGES
C 1 0.2898812730
C 2 0.0765273421
C 3 0.0209535959
C 4 0.0524156750
C 5 0.0236236287
C 6 0.0741102365
N 7 -0.2531601178
C 8 0.2513284899
C 9 0.1917127274
N 10 -0.1181820321
C 11 0.1245006201
C 12 -0.0031386367
C 13 -0.0043509118
O 14 -0.2726003731
N 15 0.0809049928
O 16 0.0414809301
O 17 -0.5760074400
BOND ANGLES
7 4 5 Nam Car Car 108.009
4 5 6 Car Car Car 119.992
5 4 7 Car Car Nam 108.009
4 7 8 Car Nam C2 107.988
4 7 11 Car Nam C3 124.488
11 7 8 C3 Nam C2 127.523
7 8 9 Nam C2 C3 108.004
7 8 14 Nam C2 O2 125.998
14 8 9 O2 C2 C3 125.998
8 9 5 C2 C3 Car 107.988
8 9 10 C2 C3 N3 132.004
10 9 5 N3 C3 Car 120.007
9 5 6 C3 Car Car 131.999
5 9 10 Car C3 N3 120.007
8 7 11 C2 Nam C3 127.523
2 1 15 Car Car Ntr 117.890
1 15 16 Car Ntr O2 2.110
1 15 17 Car Ntr O- 122.109
9 8 14 C3 C2 O2 125.998
15 1 2 Ntr Car Car 117.890
1 2 3 Car Car Car 120.010
17 15 16 O- Ntr O2 119.999
16 15 17 O2 Ntr O- 119.999
TORSION ANGLES
7 4 5 6 179.974
7 4 5 9 0.026
3 4 5 6 0.026
3 4 5 9 179.974
4 5 6 1 0.026
9 5 6 1 179.974
5 6 1 15 179.974
5 6 1 2 0.026
5 4 7 8 0.026
5 4 7 11 179.974
3 4 7 8 179.974
3 4 7 11 0.026
4 7 8 9 0.026
4 7 8 14 179.974
11 7 8 9 179.974
11 7 8 14 0.026
7 8 9 5 0.026
7 8 9 10 179.974
14 8 9 5 179.974
14 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 13 179.974
8 7 11 13 0.026
12 13 11 7 179.974
6 1 15 16 179.974
6 1 15 17 179.974
2 1 15 16 0.026
2 1 15 17 0.026
6 1 2 3 0.026
15 1 2 3 179.974
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
CHIRAL ATOMS
N 7 is chiral: counterclockwise
C 9 is chiral: counterclockwise
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