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3-Amino-5-bromo-1-(3,4-dichloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204161 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)Br)N)Cc1cc(c(cc1)Cl)Cl FORMULA: C15H11BrCl2N2O
MASS: 386.0706
EXACT MASS: 383.9431803
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 0.4428 0.7182 0.4417 0.0000
C 5 0.7167 0.4442 0.4428 0.7160 0.0000
C 6 0.5003 0.8928 1.1645 0.7732 1.2168 0.0000
C 7 0.8089 1.1561 0.7690 0.4445 1.1373 0.9186
C 8 1.1343 1.1545 0.4423 0.7654 0.8085 1.5374
C 9 1.1242 1.0850 1.7625 1.5668 1.5235 1.0487
O 10 0.8994 0.5625 1.2653 1.2653 0.8995 1.1791
C 11 1.4203 1.4661 2.1053 1.8513 1.9099 1.2037
C 12 0.7067 0.9681 1.4215 1.0818 1.3708 0.3652
C 13 0.7086 0.7546 1.3771 1.1498 1.1975 0.6628
N 14 1.2181 0.8824 0.7975 1.1808 0.5034 1.7172
C 15 1.4201 1.5873 2.1351 1.8104 2.0237 1.0702
C 16 1.3212 1.4667 0.7666 0.8847 1.1954 1.6170
Cl 17 1.4000 1.1926 1.9108 1.8261 1.5728 1.4710
C 18 1.1954 1.4667 0.8847 0.7666 1.3212 1.3624
C 19 1.1199 1.3823 1.8296 1.4642 1.7909 0.6956
Cl 20 1.9181 1.9069 2.5813 2.3554 2.3428 1.7231
Br 21 1.9228 2.0279 1.3101 1.4902 1.6968 2.2209
C 7 C 8 C 9 O 10 C 11 C 12
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C 7 0.0000
C 8 0.8875 0.0000
C 9 1.8852 2.2044 0.0000
O 10 1.6891 1.6880 0.7735 0.0000
C 11 2.1084 2.5418 0.4203 1.1939 0.0000
C 12 1.2797 1.8283 0.7274 1.0661 0.8393 0.0000
C 13 1.4643 1.8150 0.4217 0.6742 0.7288 0.4191
N 14 1.5636 0.9579 1.8833 1.1509 2.2932 1.8468
C 15 1.9852 2.5517 0.7281 1.4524 0.4191 0.7288
C 16 0.7690 0.4423 2.4418 2.0246 2.7360 1.9534
Cl 17 2.2059 2.3449 0.5104 0.6775 0.8077 1.1971
C 18 0.4445 0.7654 2.3045 2.0246 2.5458 1.7220
C 19 1.5907 2.2238 0.8409 1.4017 0.7274 0.4203
Cl 20 2.6260 3.0221 0.8226 1.5313 0.5194 1.3585
Br 21 1.3441 0.8886 3.0379 2.5725 3.3408 2.5600
C 13 N 14 C 15 C 16 Cl 17 C 18
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C 13 0.0000
N 14 1.6188 0.0000
C 15 0.8420 2.4599 0.0000
C 16 2.0296 1.3994 2.6804 0.0000
Cl 17 0.8086 1.8112 1.1973 2.6515 0.0000
C 18 1.8829 1.6482 2.4297 0.4417 2.5912 0.0000
C 19 0.7281 2.2636 0.4217 2.3110 1.3513 2.0340
Cl 20 1.2120 2.6769 0.8054 3.2388 0.9501 3.0618
Br 21 2.6298 1.7653 3.2865 0.6070 3.2204 0.9342
C 19 Cl 20 Br 21
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C 19 0.0000
Cl 20 1.2000 0.0000
Br 21 2.9132 3.8408 0.0000
ATOMIC CHARGES
N 1 -0.2531548956
C 2 0.2513260298
C 3 0.0180117307
C 4 0.0520462737
C 5 0.1915296537
C 6 0.1247860313
C 7 0.0151537600
C 8 0.0055319350
C 9 0.0679379808
O 10 -0.2726003837
C 11 0.0681793043
C 12 -0.0011061285
C 13 0.0096467686
N 14 -0.1181846091
C 15 0.0119785287
C 16 0.0343909316
Cl 17 -0.0813742764
C 18 0.0079560665
C 19 -0.0016824491
Cl 20 -0.0813649731
Br 21 -0.0490072790
BOND ANGLES
5 3 4 C3 Car Car 108.091
3 4 1 Car Car Nam 108.091
15 11 9 Car Car Car 120.321
11 9 13 Car Car Car 119.877
8 16 18 Car Car Car 119.944
16 18 7 Car Car Car 120.413
4 3 5 Car Car C3 108.091
3 5 2 Car C3 C2 108.129
9 11 15 Car Car Car 120.321
11 15 19 Car Car Car 119.803
18 16 8 Car Car Car 119.944
16 8 3 Car Car Car 120.112
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
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
14 5 2 1 179.974
14 5 2 10 0.026
3 5 2 1 0.026
3 5 2 10 179.974
12 6 1 2 0.026
12 6 1 4 179.974
18 7 4 3 0.026
18 7 4 1 179.974
16 8 3 4 0.026
16 8 3 5 179.974
11 9 13 12 0.026
17 9 13 12 179.974
20 11 9 13 179.974
20 11 9 17 0.026
15 11 9 13 0.026
15 11 9 17 179.974
13 12 6 1 0.026
19 12 6 1 179.974
9 13 12 6 179.974
9 13 12 19 0.026
11 15 19 12 0.026
21 16 18 7 179.974
8 16 18 7 0.026
16 18 7 4 0.026
15 19 12 6 179.974
15 19 12 13 0.026
4 3 5 2 0.026
4 3 5 14 179.974
8 3 5 2 179.974
8 3 5 14 0.026
9 11 15 19 0.026
20 11 15 19 179.974
18 16 8 3 0.026
21 16 8 3 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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