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1-Cyclopentyl-3-Amino-5-nitro-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204166 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)C(C(=O)N2C1CCCC1)N)[N+](=O)[O-] FORMULA: C13H15N3O3
MASS: 261.2765
EXACT MASS: 261.1113414
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 0.7671 0.4428 0.0000
C 4 0.8857 0.7670 0.4428 0.0000
C 5 0.7670 0.8857 0.7671 0.4429 0.0000
C 6 0.4428 0.7671 0.8857 0.7671 0.4428 0.0000
N 7 1.3221 1.1960 0.8091 0.4429 0.7166 1.1355
C 8 1.4653 1.4653 1.1534 0.7166 0.7166 1.1534
C 9 1.1960 1.3221 1.1355 0.7166 0.4429 0.8091
N 10 1.4179 1.6539 1.5510 1.1623 0.7911 0.9776
C 11 1.6605 1.4377 0.9999 0.7891 1.1459 1.5429
C 12 1.7556 1.4394 1.0057 0.9802 1.4040 1.7412
C 13 2.1768 1.8564 1.4259 1.3826 1.7898 2.1487
C 14 2.3319 2.0715 1.6288 1.4701 1.8187 2.2239
C 15 2.0836 1.8886 1.4541 1.1986 1.4870 1.9140
O 16 2.0228 2.0228 1.6863 1.2632 1.2632 1.6863
N 17 0.5861 0.8578 1.2815 1.4685 1.3283 0.9262
O 18 1.0162 1.3926 1.7792 1.8668 1.6057 1.1629
O 19 1.0170 1.0528 1.4874 1.8006 1.7799 1.4367
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 1.1809 0.8345 0.4706 0.0000
C 11 0.4429 0.7892 1.1459 1.5985 0.0000
C 12 0.7864 1.1904 1.5010 1.9672 0.4214 0.0000
C 13 1.1177 1.4601 1.8274 2.2793 0.6818 0.4213
C 14 1.1032 1.3341 1.7526 2.1680 0.6818 0.6818
C 15 0.7794 0.9325 1.3640 1.7614 0.4571 0.7156
O 16 0.8971 0.5621 0.8970 1.0932 1.0381 1.4547
N 17 1.9073 2.0398 1.7330 1.8669 2.2321 2.2872
O 18 2.2789 2.3115 1.9305 1.9210 2.6551 2.7717
O 19 2.2398 2.4575 2.2129 2.4085 2.4872 2.4441
C 13 C 14 C 15 O 16 N 17 O 18
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C 13 0.0000
C 14 0.4214 0.0000
C 15 0.7013 0.4198 0.0000
O 16 1.5875 1.3161 0.9064 0.0000
N 17 2.7071 2.8941 2.6634 2.5914 0.0000
O 18 3.1928 3.3337 3.0567 2.8264 0.5864 0.0000
O 19 2.8459 3.1025 2.9402 3.0194 0.5875 1.0152
O 19
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O 19 0.0000
ATOMIC CHARGES
C 1 0.2898812719
C 2 0.0765272054
C 3 0.0209420334
C 4 0.0520128195
C 5 0.0236120783
C 6 0.0741100997
N 7 -0.2590867222
C 8 0.2510104620
C 9 0.1917027337
N 10 -0.1181821611
C 11 0.0798095160
C 12 0.0201792625
C 13 0.0017668993
C 14 0.0017668993
C 15 0.0201792625
O 16 -0.2726101431
N 17 0.0809049928
O 18 -0.5760074400
O 19 0.0414809301
BOND ANGLES
5 4 7 Car Car Nam 107.993
4 7 8 Car Nam C2 108.005
4 7 11 Car Nam C3 125.986
11 7 8 C3 Nam C2 126.009
7 8 9 Nam C2 C3 107.997
7 8 16 Nam C2 O2 125.998
16 8 9 O2 C2 C3 126.005
8 9 5 C2 C3 Car 108.012
8 9 10 C2 C3 N3 131.999
10 9 5 N3 C3 Car 119.988
9 5 6 C3 Car Car 132.008
5 9 10 Car C3 N3 119.988
8 7 11 C2 Nam C3 126.009
7 11 12 Nam C3 C3 130.980
17 1 2 Ntr Car Car 112.194
1 2 3 Car Car Car 119.998
2 1 17 Car Car Ntr 112.194
1 17 18 Car Ntr O- 120.163
1 17 19 Car Ntr O2 120.115
9 8 16 C3 C2 O2 126.005
7 4 5 Nam Car Car 107.993
4 5 6 Car Car Car 119.998
19 17 18 O2 Ntr O- 119.721
18 17 19 O- Ntr O2 119.721
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 16 179.974
11 7 8 9 179.974
11 7 8 16 0.026
7 8 9 5 0.026
7 8 9 10 179.974
16 8 9 5 179.974
16 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 0.026
4 7 11 15 179.974
8 7 11 12 179.974
8 7 11 15 0.026
17 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
7 11 12 13 179.974
15 11 12 13 0.026
11 12 13 14 0.026
12 13 14 15 0.026
13 14 15 11 0.026
14 15 11 7 179.974
14 15 11 12 0.026
2 1 17 18 179.974
2 1 17 19 0.026
6 1 17 18 0.026
6 1 17 19 179.974
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 17 179.974
CHIRAL ATOMS
N 7 is chiral: counterclockwise
C 9 is chiral: counterclockwise
C 11 is chiral: counterclockwise
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