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3-Amino-5-bromo-1-isobutyl-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204153 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)Br)N)CC(C)C FORMULA: C12H15BrN2O
MASS: 283.1643
EXACT MASS: 282.0367751
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.4418 0.0000
C 3 0.7193 0.7154 0.0000
C 4 0.4427 0.7141 0.4459 0.0000
C 5 0.7167 0.4417 0.4414 0.7159 0.0000
C 6 0.5350 0.8661 1.2420 0.8784 1.2339 0.0000
C 7 0.8085 1.1507 0.7691 0.4424 1.1343 1.0696
C 8 1.1373 1.1522 0.4424 0.7691 0.8089 1.6367
O 9 0.8539 0.5167 1.2168 1.2160 0.8538 1.0483
N 10 1.1831 0.8367 0.7886 1.1628 0.4723 1.6854
C 11 1.3231 1.4632 0.7667 0.8869 1.1950 1.7466
C 12 1.1954 1.4626 0.8869 0.7667 1.3212 1.5098
Br 13 1.8516 1.9562 1.2420 1.4187 1.6340 2.2785
C 14 0.7662 0.9519 1.4820 1.1751 1.3766 0.3536
C 15 1.2616 1.4553 1.9809 1.6441 1.8843 0.7678
C 16 0.9088 0.8385 1.5228 1.3501 1.2729 0.7725
C 7 C 8 O 9 N 10 C 11 C 12
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C 7 0.0000
C 8 0.8875 0.0000
O 9 1.6398 1.6409 0.0000
N 10 1.5505 0.9750 1.0654 0.0000
C 11 0.7690 0.4423 1.9754 1.4149 0.0000
C 12 0.4423 0.7690 1.9749 1.6529 0.4459 0.0000
Br 13 1.2713 0.8250 2.4576 1.7453 0.5328 0.8683
C 14 1.4141 1.9034 0.9450 1.7867 2.0594 1.8508
C 15 1.8158 2.3930 1.3668 2.2856 2.5139 2.2581
C 16 1.6954 1.9652 0.5655 1.5866 2.2165 2.1016
Br 13 C 14 C 15 C 16
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Br 13 0.0000
C 14 2.5921 0.0000
C 15 3.0454 0.5087 0.0000
C 16 2.7361 0.5067 0.8227 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 0.0055318018
O 9 -0.2726094671
N 10 -0.1181847350
C 11 0.0343909306
C 12 0.0079559333
Br 13 -0.0490072790
C 14 0.0202305934
C 15 0.0017688041
C 16 0.0017688041
BOND ANGLES
5 3 4 C3 Car Car 107.577
3 4 1 Car Car Nam 108.095
11 12 7 Car Car Car 119.944
12 7 4 Car Car Car 120.118
4 3 5 Car Car C3 107.577
3 5 2 Car C3 C2 108.211
7 12 11 Car Car Car 119.944
12 11 8 Car Car Car 119.944
TORSION ANGLES
5 2 1 4 0.026
5 2 1 6 179.974
9 2 1 4 179.974
9 2 1 6 0.026
8 3 4 1 179.974
8 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
10 5 2 1 179.974
10 5 2 9 0.026
3 5 2 1 0.026
3 5 2 9 179.974
14 6 1 2 0.026
14 6 1 4 179.974
12 7 4 3 0.026
12 7 4 1 179.974
11 8 3 4 0.026
11 8 3 5 179.974
13 11 8 3 179.974
12 11 8 3 0.026
11 12 7 4 0.026
15 14 6 1 179.974
16 14 6 1 0.026
4 3 5 2 0.026
4 3 5 10 179.974
8 3 5 2 179.974
8 3 5 10 0.026
7 12 11 8 0.026
7 12 11 13 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 14 is chiral: counterclockwise
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