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3-Amino-5-bromo-1-cyclopropylmethyl-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204154 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)Br)N)CC1CC1 FORMULA: C12H13BrN2O
MASS: 281.1484
EXACT MASS: 280.0211250
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.4442 0.0000
C 3 0.7192 0.7194 0.0000
C 4 0.4427 0.7181 0.4458 0.0000
C 5 0.7166 0.4442 0.4414 0.7158 0.0000
C 6 0.6034 0.9540 1.2971 0.9151 1.3113 0.0000
C 7 0.8085 1.1545 0.7691 0.4425 1.1343 1.0681
C 8 0.8238 1.2403 1.4162 0.9816 1.5332 0.3692
C 9 1.1372 1.1561 0.4424 0.7690 0.8089 1.6803
O 10 0.8804 0.5417 1.2455 1.2447 0.8804 1.1572
C 11 1.3222 1.7444 1.8596 1.4143 2.0221 0.8428
C 12 1.0950 1.5391 1.4775 1.0400 1.7224 0.8461
N 13 1.1833 0.8367 0.7913 1.1645 0.4732 1.7670
C 14 1.3230 1.4674 0.7667 0.8869 1.1950 1.7682
C 15 1.1954 1.4667 0.8869 0.7667 1.3212 1.5104
Br 16 1.9044 2.0232 1.3061 1.4687 1.7024 2.3400
C 7 C 8 C 9 O 10 C 11 C 12
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C 7 0.0000
C 8 0.9710 0.0000
C 9 0.8875 1.7371 0.0000
O 10 1.6679 1.5125 1.6690 0.0000
C 11 1.2752 0.5044 2.1281 2.0000 0.0000
C 12 0.8049 0.5044 1.6854 1.9131 0.5050 0.0000
N 13 1.5529 2.0042 0.9789 1.0815 2.4950 2.1896
C 14 0.7690 1.7309 0.4423 2.0044 2.0383 1.5514
C 15 0.4424 1.3978 0.7689 2.0039 1.6421 1.1425
Br 16 1.3029 2.2737 0.8938 2.5512 2.5294 2.0272
N 13 C 14 C 15 Br 16
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N 13 0.0000
C 14 1.4187 0.0000
C 15 1.6561 0.4458 0.0000
Br 16 1.8228 0.5819 0.8888 0.0000
ATOMIC CHARGES
N 1 -0.2574477827
C 2 0.2510567809
C 3 0.0180009960
C 4 0.0517052207
C 5 0.1915203659
C 6 0.0981760193
C 7 0.0151430137
C 8 0.0202305934
C 9 0.0055318018
O 10 -0.2726094671
C 11 0.0017688041
C 12 0.0017688041
N 13 -0.1181847350
C 14 0.0343909306
C 15 0.0079559333
Br 16 -0.0490072790
BOND ANGLES
5 3 4 C3 Car Car 107.577
3 4 1 Car Car Nam 108.095
12 11 8 C3 C3 C3 59.958
11 8 6 C3 C3 C3 149.087
14 15 7 Car Car Car 119.955
15 7 4 Car Car Car 120.096
4 3 5 Car Car C3 107.577
3 5 2 Car C3 C2 108.650
8 11 12 C3 C3 C3 59.958
11 12 8 C3 C3 C3 59.964
7 15 14 Car Car Car 119.955
15 14 9 Car Car Car 119.944
TORSION ANGLES
5 2 1 4 0.026
5 2 1 6 179.974
10 2 1 4 179.974
10 2 1 6 0.026
9 3 4 1 179.974
9 3 4 7 0.026
5 3 4 1 0.026
5 3 4 7 179.974
3 4 1 2 0.026
3 4 1 6 179.974
7 4 1 2 179.974
7 4 1 6 0.026
13 5 2 1 179.974
13 5 2 10 0.026
3 5 2 1 0.026
3 5 2 10 179.974
8 6 1 2 179.974
8 6 1 4 0.026
15 7 4 3 0.026
15 7 4 1 179.974
11 8 6 1 179.974
12 8 6 1 0.026
14 9 3 4 0.026
14 9 3 5 179.974
12 11 8 6 179.974
12 11 8 12 0.026
11 12 8 6 179.974
11 12 8 11 0.026
16 14 9 3 179.974
15 14 9 3 0.026
14 15 7 4 0.026
4 3 5 2 0.026
4 3 5 13 179.974
9 3 5 2 179.974
9 3 5 13 0.026
8 11 12 8 0.026
7 15 14 9 0.026
7 15 14 16 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 8 is chiral: counterclockwise
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