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3-Amino-1-(3-chloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204139 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1cccc2)N)Cc1cc(Cl)ccc1 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 0.4417 0.0000
C 3 0.4427 0.7141 0.0000
C 4 0.7159 0.7141 0.4417 0.0000
C 5 0.7167 0.4418 0.7159 0.4427 0.0000
C 6 0.5003 0.8917 0.7732 1.1645 1.2168 0.0000
O 7 0.9571 0.6292 1.3268 1.3268 0.9571 1.2227
C 8 0.7046 0.9681 1.0787 1.4192 1.3697 0.3612
N 9 1.2181 0.8814 1.1808 0.7975 0.5034 1.7172
C 10 1.1085 1.3872 1.4409 1.8141 1.7888 0.6690
C 11 1.4285 1.6211 1.8062 2.1444 2.0515 1.0529
C 12 1.1373 1.1544 0.7675 0.4460 0.8126 1.5397
Cl 13 1.8644 2.0761 2.2196 2.5786 2.5042 1.4499
C 14 0.8089 1.1522 0.4445 0.7691 1.1373 0.9187
C 15 1.1758 1.1638 1.6171 1.8286 1.6016 1.0630
C 16 0.7548 0.8061 1.1949 1.4266 1.2471 0.6842
C 17 1.4542 1.5302 1.8781 2.1495 1.9719 1.2029
C 18 1.3250 1.4667 0.8885 0.7709 1.1996 1.6202
C 19 1.1954 1.4626 0.7667 0.8848 1.3212 1.3625
O 7 C 8 N 9 C 10 C 11 C 12
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O 7 0.0000
C 8 1.0964 0.0000
N 9 1.1935 1.8461 0.0000
C 10 1.4455 0.4200 2.2661 0.0000
C 11 1.5132 0.7295 2.4970 0.4230 0.0000
C 12 1.7524 1.8283 0.9616 2.2052 2.5576 0.0000
Cl 13 1.9518 1.1598 2.9529 0.7814 0.4562 2.9808
C 14 1.7495 1.2760 1.5636 1.5542 1.9613 0.8875
C 15 0.8470 0.7298 1.9688 0.8420 0.7274 2.2731
C 16 0.7184 0.4194 1.6659 0.7274 0.8409 1.8676
C 17 1.2668 0.8420 2.3670 0.7297 0.4194 2.5860
C 18 2.0909 1.9535 1.4032 2.2836 2.6720 0.4424
C 19 2.0867 1.7183 1.6482 1.9966 2.4054 0.7633
Cl 13 C 14 C 15 C 16 C 17 C 18
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Cl 13 0.0000
C 14 2.3266 0.0000
C 15 1.1302 1.9212 0.0000
C 16 1.2957 1.5030 0.4230 0.0000
C 17 0.7368 2.1162 0.4200 0.7294 0.0000
C 18 3.0642 0.7711 2.5002 2.0798 2.7658 0.0000
C 19 2.7656 0.4445 2.3458 1.9242 2.5566 0.4417
C 19
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C 19 0.0000
ATOMIC CHARGES
N 1 -0.2531552895
C 2 0.2513258191
C 3 0.0520154415
C 4 0.0175222987
C 5 0.1915143765
C 6 0.1247853629
O 7 -0.2726003846
C 8 -0.0011594273
N 9 -0.1181848200
C 10 0.0087934312
C 11 0.0574116738
C 12 -0.0011642381
Cl 13 -0.0822539817
C 14 0.0146486224
C 15 0.0005966613
C 16 -0.0025482209
C 17 0.0113752883
C 18 -0.0001831423
C 19 0.0012605286
BOND ANGLES
5 4 3 C3 Car Car 108.095
4 3 1 Car Car Nam 108.095
11 17 15 Car Car Car 120.123
17 15 16 Car Car Car 119.826
12 18 19 Car Car Car 119.393
18 19 14 Car Car Car 120.958
3 4 5 Car Car C3 108.095
4 5 2 Car C3 C2 107.685
19 18 12 Car Car Car 119.393
18 12 4 Car Car Car 120.388
15 17 11 Car Car Car 120.123
17 11 10 Car Car Car 120.052
TORSION ANGLES
5 2 1 3 0.026
5 2 1 6 179.974
7 2 1 3 179.974
7 2 1 6 0.026
4 3 1 2 0.026
4 3 1 6 179.974
14 3 1 2 179.974
14 3 1 6 0.026
12 4 3 1 179.974
12 4 3 14 0.026
5 4 3 1 0.026
5 4 3 14 179.974
9 5 2 1 179.974
9 5 2 7 0.026
4 5 2 1 0.026
4 5 2 7 179.974
8 6 1 2 0.026
8 6 1 3 179.974
10 8 6 1 179.974
16 8 6 1 0.026
11 10 8 6 179.974
11 10 8 16 0.026
13 11 10 8 179.974
17 11 10 8 0.026
18 12 4 3 0.026
18 12 4 5 179.974
19 14 3 1 179.974
19 14 3 4 0.026
17 15 16 8 0.026
15 16 8 6 179.974
15 16 8 10 0.026
11 17 15 16 0.026
12 18 19 14 0.026
18 19 14 3 0.026
3 4 5 2 0.026
3 4 5 9 179.974
12 4 5 2 179.974
12 4 5 9 0.026
19 18 12 4 0.026
15 17 11 10 0.026
15 17 11 13 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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