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3-Amino-1-(2-chloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204140 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1cccc2)N)Cc1c(Cl)cccc1 FORMULA: C15H13ClN2O
MASS: 272.7295
EXACT MASS: 272.0716407
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 0.4428 0.7182 0.0000
C 4 0.7160 0.7182 0.4417 0.0000
C 5 0.7167 0.4442 0.7160 0.4428 0.0000
C 6 0.5003 0.8929 0.7732 1.1645 1.2168 0.0000
C 7 0.7066 0.9681 1.0817 1.4214 1.3707 0.3652
O 8 0.8918 0.5541 1.2571 1.2570 0.8917 1.1734
C 9 1.1090 1.3897 1.4392 1.8137 1.7907 0.6670
N 10 1.2181 0.8823 1.1808 0.7975 0.5034 1.7172
Cl 11 1.3628 1.7367 1.5660 1.9932 2.0794 0.8626
C 12 1.1343 1.1545 0.7654 0.4423 0.8085 1.5374
C 13 0.8089 1.1561 0.4445 0.7690 1.1373 0.9186
C 14 0.7696 0.8176 1.2097 1.4415 1.2608 0.6943
C 15 1.4288 1.6254 1.8036 2.1448 2.0561 1.0478
C 16 1.3212 1.4667 0.8847 0.7666 1.1954 1.6170
C 17 1.1954 1.4667 0.7666 0.8847 1.3212 1.3624
C 18 1.1879 1.1787 1.6289 1.8440 1.6198 1.0668
C 19 1.4628 1.5432 1.8848 2.1605 1.9873 1.2033
C 7 O 8 C 9 N 10 Cl 11 C 12
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C 7 0.0000
O 8 1.0625 0.0000
C 9 0.4220 1.4315 0.0000
N 10 1.8467 1.1453 2.2687 0.0000
Cl 11 0.8301 1.8925 0.5293 2.5794 0.0000
C 12 1.8282 1.6799 2.2015 0.9579 2.3175 0.0000
C 13 1.2797 1.6810 1.5500 1.5636 1.5232 0.8875
C 14 0.4204 0.7070 0.7305 1.6783 1.2205 1.8792
C 15 0.7256 1.5250 0.4180 2.5036 0.8197 2.5538
C 16 1.9533 2.0162 2.2775 1.3994 2.2914 0.4423
C 17 1.7220 2.0162 1.9921 1.6482 1.9314 0.7654
C 18 0.7261 0.8869 0.8408 1.9887 1.3700 2.2848
C 19 0.8389 1.3058 0.7261 2.3853 1.2110 2.5928
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.5165 0.0000
C 15 1.9542 0.8398 0.0000
C 16 0.7690 2.0908 2.6642 0.0000
C 17 0.4445 1.9382 2.3981 0.4417 0.0000
C 18 1.9294 0.4194 0.7266 2.5089 2.3552 0.0000
C 19 2.1180 0.7288 0.4178 2.7684 2.5591 0.4219
C 19
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C 19 0.0000
ATOMIC CHARGES
N 1 -0.2531278231
C 2 0.2513261287
C 3 0.0520158339
C 4 0.0175223003
C 5 0.1915143779
C 6 0.1255938265
C 7 0.0085930830
O 8 -0.2726003833
C 9 0.0553065484
N 10 -0.1181848200
Cl 11 -0.0825180434
C 12 -0.0011642381
C 13 0.0146486240
C 14 -0.0017636683
C 15 0.0111296032
C 16 -0.0001831423
C 17 0.0012605286
C 18 -0.0002155014
C 19 0.0008467654
BOND ANGLES
5 4 3 C3 Car Car 108.091
4 3 1 Car Car Nam 108.091
12 16 17 Car Car Car 119.944
16 17 13 Car Car Car 120.413
15 19 18 Car Car Car 119.831
19 18 14 Car Car Car 120.050
3 4 5 Car Car C3 108.091
4 5 2 Car C3 C2 108.136
17 16 12 Car Car Car 119.944
16 12 4 Car Car Car 120.112
18 19 15 Car Car Car 119.831
19 15 9 Car Car Car 120.656
TORSION ANGLES
5 2 1 3 0.026
5 2 1 6 179.974
8 2 1 3 179.974
8 2 1 6 0.026
4 3 1 2 0.026
4 3 1 6 179.974
13 3 1 2 179.974
13 3 1 6 0.026
12 4 3 1 179.974
12 4 3 13 0.026
5 4 3 1 0.026
5 4 3 13 179.974
10 5 2 1 179.974
10 5 2 8 0.026
4 5 2 1 0.026
4 5 2 8 179.974
7 6 1 2 0.026
7 6 1 3 179.974
9 7 6 1 179.974
14 7 6 1 0.026
11 9 7 6 0.026
11 9 7 14 179.974
15 9 7 6 179.974
15 9 7 14 0.026
16 12 4 3 0.026
16 12 4 5 179.974
17 13 3 1 179.974
17 13 3 4 0.026
18 14 7 6 179.974
18 14 7 9 0.026
19 15 9 7 0.026
19 15 9 11 179.974
12 16 17 13 0.026
16 17 13 3 0.026
19 18 14 7 0.026
15 19 18 14 0.026
3 4 5 2 0.026
3 4 5 10 179.974
12 4 5 2 179.974
12 4 5 10 0.026
17 16 12 4 0.026
18 19 15 9 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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