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ID: Supplier:Focus Synthesis LLC. SMILES:N(Cc1cc(Br)ccc1)(C1CCC1)C1CCC1.Cl FORMULA: C15H21BrClN
MASS: 330.6909
EXACT MASS: 329.0545894
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.8279 0.0000
C 3 0.8208 1.5227 0.0000
C 4 0.8179 1.4190 1.3084 0.0000
C 5 1.3011 0.8042 2.1163 1.4451 0.0000
C 6 1.6202 1.5042 2.4013 1.2910 0.8277 0.0000
C 7 2.4357 2.2108 3.2211 2.0711 1.4260 0.8197
Br 8 2.9830 2.9209 3.7008 2.4306 2.1795 1.4231
Cl 9 1.4620 2.2404 1.4101 0.9338 2.3776 2.1467
C 10 2.7228 2.0795 3.5300 2.7876 1.4260 1.6470
C 11 1.9958 2.6456 1.1750 2.3566 3.2880 3.5512
C 12 1.9736 2.3969 2.4284 1.1701 2.0505 1.3821
C 13 2.0280 1.3041 2.8045 2.2699 0.8251 1.4263
C 14 1.4260 1.6493 2.0891 0.8150 1.2330 0.6370
C 15 1.5288 2.3148 0.8309 1.6512 2.8095 2.9168
C 16 1.5833 2.2448 1.7871 0.8259 2.1894 1.7867
C 17 1.5298 2.0000 0.8309 2.1351 2.7295 3.1500
C 18 2.8976 2.4435 3.7164 2.7219 1.6566 1.4362
H 19 0.7489 1.5764 0.6362 0.7669 1.9413 2.0093
C 7 Br 8 Cl 9 C 10 C 11 C 12
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C 7 0.0000
Br 8 0.8237 0.0000
Cl 9 2.8527 3.0229 0.0000
C 10 1.4252 2.1769 3.7108 0.0000
C 11 4.3685 4.7872 2.0313 4.6934 0.0000
C 12 1.7844 1.7140 1.3782 3.0045 3.3342 0.0000
C 13 1.6402 2.4639 3.2017 0.8157 3.9469 2.7844
C 14 1.3011 1.6187 1.5544 2.2815 3.1703 0.8176
C 15 3.7167 4.0579 1.2076 4.2354 0.8250 2.5346
C 16 2.4139 2.5045 0.5509 3.4150 2.5553 0.8299
C 17 3.9644 4.4963 2.1570 4.0794 0.8191 3.2581
C 18 0.8338 1.4314 3.5786 0.8219 4.8899 2.6075
H 19 2.8135 3.1972 0.8208 3.3602 1.5903 1.8124
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.9790 0.0000
C 15 3.5569 2.4600 0.0000
C 16 3.0057 1.1551 1.7388 0.0000
C 17 3.2963 2.8984 1.1625 2.5899 0.0000
C 18 1.4231 2.0349 4.3170 3.1840 4.3792 0.0000
H 19 2.7245 1.5816 0.9086 1.1516 1.4531 3.4098
H 19
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H 19 0.0000
ATOMIC CHARGES
N 1 -0.2715835949
C 2 0.0990821546
C 3 0.0577489925
C 4 0.0577489925
C 5 -0.0056530133
C 6 0.0037787276
C 7 0.0342963607
Br 8 -0.0490084852
Cl 9 -0.1453996612
C 10 0.0002264387
C 11 0.0027628095
C 12 0.0027628095
C 13 -0.0028864773
C 14 0.0160118966
C 15 0.0160118966
C 16 0.0160118966
C 17 0.0160118966
C 18 0.0066766988
H 19 0.1453996612
BOND ANGLES
14 12 16 C3 C3 C3 89.027
12 16 4 C3 C3 C3 89.922
11 17 3 C3 C3 C3 90.820
17 3 1 C3 C3 N3 135.703
7 18 10 Car Car Car 118.809
18 10 13 Car Car Car 120.685
16 12 14 C3 C3 C3 89.027
12 14 4 C3 C3 C3 91.564
3 17 11 C3 C3 C3 90.820
17 11 15 C3 C3 C3 89.997
10 18 7 Car Car Car 118.809
18 7 6 Car Car Car 120.583
TORSION ANGLES
5 2 1 3 179.974
5 2 1 4 0.026
15 3 1 2 179.974
15 3 1 4 0.026
17 3 1 2 0.026
17 3 1 4 179.974
14 4 1 2 0.026
14 4 1 3 179.974
16 4 1 2 179.974
16 4 1 3 0.026
6 5 2 1 0.026
13 5 2 1 179.974
7 6 5 2 179.974
7 6 5 13 0.026
8 7 6 5 179.974
18 7 6 5 0.026
18 10 13 5 0.026
17 11 15 3 0.026
14 12 16 4 0.026
10 13 5 2 179.974
10 13 5 6 0.026
12 14 4 1 179.974
12 14 4 16 0.026
11 15 3 1 179.974
11 15 3 17 0.026
12 16 4 1 179.974
12 16 4 14 0.026
11 17 3 1 179.974
11 17 3 15 0.026
7 18 10 13 0.026
16 12 14 4 0.026
3 17 11 15 0.026
10 18 7 6 0.026
10 18 7 8 179.974
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