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3-Amino-1-benzyl-5-bromo-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204157 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)Br)N)Cc1ccccc1 FORMULA: C15H13BrN2O
MASS: 317.1805
EXACT MASS: 316.0211250
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 0.7160 0.7182 0.0000
C 4 0.4415 0.7195 0.4458 0.0000
C 5 0.7167 0.4442 0.4428 0.7193 0.0000
C 6 0.4427 0.7892 1.1453 0.7867 1.1458 0.0000
C 7 0.8089 1.1561 0.7690 0.4424 1.1373 0.9989
C 8 1.1343 1.1545 0.4423 0.7689 0.8085 1.5418
O 9 0.8956 0.5583 1.2612 1.2619 0.8956 1.0364
N 10 1.2139 0.8782 0.7942 1.1807 0.4992 1.6352
C 11 1.3194 1.4661 0.7666 0.8847 1.1959 1.6575
C 12 1.1950 1.4674 0.8868 0.7666 1.3230 1.4362
C 13 0.7501 0.9028 1.4566 1.1687 1.3346 0.4349
Br 14 1.9752 2.0940 1.3775 1.5411 1.7712 2.3093
C 15 1.1310 1.3230 1.8467 1.5158 1.7524 0.7303
C 16 0.8646 0.7932 1.4763 1.3047 1.2320 0.7484
C 17 1.2862 1.1757 1.8802 1.7262 1.5969 1.1314
C 18 1.4788 1.5825 2.1833 1.8911 2.0258 1.1199
C 19 1.5393 1.5219 2.1960 1.9775 1.9593 1.2739
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 1.6851 1.6839 0.0000
N 10 1.5601 0.9561 1.1449 0.0000
C 11 0.7654 0.4445 2.0199 1.3994 0.0000
C 12 0.4424 0.7689 2.0209 1.6482 0.4416 0.0000
C 13 1.4291 1.8834 0.8872 1.7783 2.0529 1.8621
Br 14 1.3701 0.9627 2.6378 1.8488 0.6564 0.9517
C 15 1.7019 2.2609 1.2562 2.1986 2.3870 2.1442
C 16 1.6525 1.9186 0.5381 1.5990 2.1686 2.0572
C 17 2.0703 2.3220 0.7629 1.9047 2.5865 2.4783
C 18 2.1101 2.6121 1.3681 2.4301 2.7723 2.5511
C 19 2.2669 2.6371 1.1712 2.3017 2.8587 2.6964
C 13 Br 14 C 15 C 16 C 17 C 18
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C 13 0.0000
Br 14 2.7089 0.0000
C 15 0.4203 3.0370 0.0000
C 16 0.4191 2.8195 0.7281 0.0000
C 17 0.7274 3.2353 0.8409 0.4217 0.0000
C 18 0.7288 3.4266 0.4217 0.8420 0.7281 0.0000
C 19 0.8393 3.5144 0.7274 0.7288 0.4203 0.4191
C 19
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C 19 0.0000
ATOMIC CHARGES
N 1 -0.2531552490
C 2 0.2513260285
C 3 0.0180117307
C 4 0.0520462721
C 5 0.1915296537
C 6 0.1247588927
C 7 0.0151537600
C 8 0.0055319350
O 9 -0.2726003837
N 10 -0.1181846091
C 11 0.0343909316
C 12 0.0079560665
C 13 -0.0019981515
Br 14 -0.0490072790
C 15 -0.0026016076
C 16 -0.0026016076
C 17 -0.0002688548
C 18 -0.0002688548
C 19 -0.0000186735
BOND ANGLES
5 3 4 C3 Car Car 108.091
3 4 1 Car Car Nam 107.585
8 11 12 Car Car Car 120.413
11 12 7 Car Car Car 119.955
18 19 17 Car Car Car 120.321
19 17 16 Car Car Car 119.877
4 3 5 Car Car C3 108.091
3 5 2 Car C3 C2 108.136
12 11 8 Car Car Car 120.413
11 8 3 Car Car Car 119.643
17 19 18 Car Car Car 120.321
19 18 15 Car Car Car 119.803
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
13 6 1 2 0.026
13 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
14 11 12 7 179.974
8 11 12 7 0.026
11 12 7 4 0.026
15 13 6 1 179.974
16 13 6 1 0.026
18 15 13 6 179.974
18 15 13 16 0.026
17 16 13 6 179.974
17 16 13 15 0.026
19 17 16 13 0.026
19 18 15 13 0.026
18 19 17 16 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
12 11 8 3 0.026
14 11 8 3 179.974
17 19 18 15 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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