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3-Amino-1-(3,4-dichloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204141 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1cccc2)N)Cc1cc(c(cc1)Cl)Cl FORMULA: C15H12Cl2N2O
MASS: 307.1746
EXACT MASS: 306.0326684
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 0.4428 0.7142 0.0000
C 4 0.7159 0.7142 0.4416 0.0000
C 5 0.7166 0.4417 0.7159 0.4428 0.0000
C 6 0.5003 0.8917 0.7732 1.1644 1.2167 0.0000
C 7 1.1202 1.0850 1.5629 1.7590 1.5205 1.0445
O 8 0.8956 0.5625 1.2612 1.2612 0.8956 1.1762
C 9 1.4168 1.4661 1.8476 2.1020 1.9073 1.1996
C 10 0.7046 0.9681 1.0788 1.4191 1.3696 0.3613
C 11 0.7086 0.7567 1.1498 1.3770 1.1974 0.6628
N 12 1.2180 0.8813 1.1807 0.7975 0.5034 1.7171
C 13 1.4175 1.5873 1.8074 2.1324 2.0217 1.0667
Cl 14 1.4000 1.1966 1.8261 1.9108 1.5727 1.4710
C 15 1.1181 1.3823 1.4616 1.8274 1.7896 0.6927
Cl 16 1.9145 1.9070 2.3517 2.5779 2.3398 1.7191
C 17 1.1373 1.1545 0.7675 0.4460 0.8127 1.5397
C 18 0.8089 1.1522 0.4445 0.7689 1.1372 0.9186
C 19 1.3250 1.4667 0.8883 0.7708 1.1996 1.6200
C 20 1.1954 1.4626 0.7666 0.8847 1.3212 1.3624
C 7 O 8 C 9 C 10 C 11 N 12
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C 7 0.0000
O 8 0.7735 0.0000
C 9 0.4203 1.1939 0.0000
C 10 0.7273 1.0660 0.8392 0.0000
C 11 0.4176 0.6731 0.7256 0.4218 0.0000
N 12 1.8810 1.1481 2.2910 1.8460 1.6187 0.0000
C 13 0.7281 1.4524 0.4191 0.7287 0.8407 2.4584
Cl 14 0.5133 0.6811 0.8088 1.2006 0.8086 1.8112
C 15 0.8409 1.4017 0.7274 0.4203 0.7290 2.2627
Cl 16 0.8227 1.5314 0.5195 1.3585 1.2084 2.6743
C 17 2.2044 1.6880 2.5418 1.8283 1.8184 0.9616
C 18 1.8811 1.6850 2.1044 1.2760 1.4643 1.5635
C 19 2.4417 2.0246 2.7360 1.9534 2.0334 1.4032
C 20 2.3004 2.0204 2.5419 1.7183 1.8829 1.6482
C 13 Cl 14 C 15 Cl 16 C 17 C 18
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C 13 0.0000
Cl 14 1.1991 0.0000
C 15 0.4217 1.3541 0.0000
Cl 16 0.8055 0.9488 1.2001 0.0000
C 17 2.5517 2.3488 2.2238 3.0222 0.0000
C 18 1.9816 2.2059 1.5873 2.6221 0.8875 0.0000
C 19 2.6803 2.6556 2.3109 3.2388 0.4424 0.7710
C 20 2.4261 2.5912 2.0305 3.0579 0.7633 0.4445
C 19 C 20
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C 19 0.0000
C 20 0.4416 0.0000
ATOMIC CHARGES
N 1 -0.2531552867
C 2 0.2513258191
C 3 0.0520154415
C 4 0.0175222987
C 5 0.1915143765
C 6 0.1247860295
C 7 0.0679379808
O 8 -0.2726003846
C 9 0.0681793043
C 10 -0.0011061285
C 11 0.0096467686
N 12 -0.1181848200
C 13 0.0119785287
Cl 14 -0.0813742764
C 15 -0.0016824491
Cl 16 -0.0813649731
C 17 -0.0011642381
C 18 0.0146486224
C 19 -0.0001831423
C 20 0.0012605286
BOND ANGLES
5 4 3 C3 Car Car 108.091
4 3 1 Car Car Nam 108.091
13 9 7 Car Car Car 120.321
9 7 11 Car Car Car 119.996
17 19 20 Car Car Car 119.410
19 20 18 Car Car Car 120.958
3 4 5 Car Car C3 108.091
4 5 2 Car C3 C2 107.697
7 9 13 Car Car Car 120.321
9 13 15 Car Car Car 119.803
20 19 17 Car Car Car 119.410
19 17 4 Car Car Car 120.359
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
18 3 1 2 179.974
18 3 1 6 0.026
17 4 3 1 179.974
17 4 3 18 0.026
5 4 3 1 0.026
5 4 3 18 179.974
12 5 2 1 179.974
12 5 2 8 0.026
4 5 2 1 0.026
4 5 2 8 179.974
10 6 1 2 0.026
10 6 1 3 179.974
9 7 11 10 0.026
14 7 11 10 179.974
16 9 7 11 179.974
16 9 7 14 0.026
13 9 7 11 0.026
13 9 7 14 179.974
11 10 6 1 0.026
15 10 6 1 179.974
7 11 10 6 179.974
7 11 10 15 0.026
9 13 15 10 0.026
13 15 10 6 179.974
13 15 10 11 0.026
19 17 4 3 0.026
19 17 4 5 179.974
20 18 3 1 179.974
20 18 3 4 0.026
17 19 20 18 0.026
19 20 18 3 0.026
3 4 5 2 0.026
3 4 5 12 179.974
17 4 5 2 179.974
17 4 5 12 0.026
7 9 13 15 0.026
16 9 13 15 179.974
20 19 17 4 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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