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Dechloro Haloperidol |
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ID: 6884 CAS:3109-12-4 Supplier:SYNCHEM OHG SMILES:C1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)(c1ccccc1)O FORMULA: C21H24FNO2
MASS: 341.4192
EXACT MASS: 341.1791072
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 1.6458 0.0000
C 3 0.8275 1.4213 0.0000
C 4 0.8305 1.4243 1.4333 0.0000
C 5 0.8250 2.4708 1.4351 1.4321 0.0000
C 6 4.3602 2.8601 3.7680 4.2844 5.1470 0.0000
C 7 5.1470 3.5979 4.5808 5.0155 5.9441 0.8250
O 8 4.2803 2.9764 3.5831 4.3626 5.0120 0.8233
C 9 1.4342 0.8248 1.6533 0.8250 2.1862 3.5966
C 10 1.4238 0.8212 0.8167 1.6465 2.1793 2.9721
C 11 1.4229 2.9650 1.6500 2.1821 0.8228 5.3967
C 12 1.4280 2.9680 2.1864 1.6500 0.8233 5.7689
C 13 5.4044 3.7803 4.9375 5.1470 6.2233 1.4321
C 14 5.7689 4.2881 5.1390 5.7123 6.5423 1.4280
O 15 0.8288 2.0237 1.6413 0.6341 1.0050 4.8749
C 16 2.4750 4.1208 2.9812 2.9771 1.6500 6.7471
C 17 6.7521 5.1574 6.2202 6.5490 7.5605 2.4792
C 18 2.1784 3.7719 2.4750 2.8591 1.4270 6.2145
C 19 6.5463 5.0231 5.9402 6.4436 7.3310 2.1861
C 20 2.1742 3.7664 2.8559 2.4667 1.4207 6.5345
C 21 6.2274 4.5973 5.7667 5.9482 7.0478 2.1888
F 22 7.5605 5.9543 7.0404 7.3335 8.3722 3.3042
C 23 2.4708 0.8250 2.1730 2.1781 3.2958 2.1856
C 24 2.9681 1.4280 2.4626 2.8523 3.7746 1.4321
C 25 3.7745 2.1821 3.2875 3.5906 4.5876 0.8305
C 7 O 8 C 9 C 10 C 11 C 12
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C 7 0.0000
O 8 1.4279 0.0000
C 9 4.2865 3.7814 0.0000
C 10 3.7778 2.8566 1.4291 0.0000
C 11 6.2155 5.1379 2.8571 2.4667 0.0000
C 12 6.5423 5.7082 2.4750 2.8517 1.4292 0.0000
C 13 0.8305 2.1855 4.3616 4.1208 6.5875 6.7462
C 14 0.8233 1.6499 5.0175 4.3630 6.7390 7.1852
O 15 5.6215 4.9025 1.4561 2.0921 1.8236 1.0246
C 16 7.5556 6.5410 3.7834 3.7779 1.4351 1.4301
C 17 1.6542 2.9781 5.7775 5.4108 7.8612 8.1238
C 18 7.0349 5.9331 3.5969 3.2917 0.8250 1.6533
C 19 1.4316 2.4791 5.7181 5.1534 7.5516 7.9532
C 20 7.3191 6.4288 3.2917 3.5835 1.6501 0.8167
C 21 1.4358 2.8637 5.1522 4.9501 7.4167 7.5589
F 22 2.4792 3.7843 6.5504 6.2294 8.6832 8.9223
C 23 2.8601 2.4771 1.4264 1.4243 3.7704 3.7745
C 24 2.1848 1.6538 2.1798 1.6459 4.1126 4.3576
C 25 1.4321 1.4333 2.8544 2.4708 4.9375 5.1447
C 13 C 14 O 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.4333 0.0000
O 15 5.7743 6.3015 0.0000
C 16 7.8645 8.1186 2.3972 0.0000
C 17 1.4358 1.4316 7.1706 9.1856 0.0000
C 18 7.4125 7.5459 2.3879 0.8346 8.6825 0.0000
C 19 1.6559 0.8292 7.0457 8.9213 0.8233 8.3618
C 20 7.5466 7.9415 1.8396 0.8311 8.9143 1.4374
C 21 0.8292 1.6559 6.5785 8.6907 0.8305 8.2417
F 22 2.1888 2.1861 7.9590 10.0015 0.8250 9.5050
C 23 2.9741 3.5975 2.8016 4.9458 4.3709 4.5840
C 24 2.4749 2.8600 3.4457 5.4039 3.7859 4.9376
C 25 1.6500 2.1856 4.2033 6.2228 2.9802 5.7625
C 19 C 20 C 21 F 22 C 23 C 24
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C 19 0.0000
C 20 8.7205 0.0000
C 21 1.4333 8.3626 0.0000
F 22 1.4280 9.7172 1.4321 0.0000
C 23 4.2917 4.5794 3.7844 5.1574 0.0000
C 24 3.6016 5.1368 3.3041 4.5985 0.8233 0.0000
C 25 2.8637 5.9340 2.4792 3.7860 1.4280 0.8249
C 25
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C 25 0.0000
ATOMIC CHARGES
C 1 0.1479670586
N 2 -0.2724781915
C 3 0.0520169129
C 4 0.0520169129
C 5 0.0051222179
C 6 0.1730853875
C 7 0.0348431897
O 8 -0.2913382313
C 9 0.0749678309
C 10 0.0749678309
C 11 -0.0019286325
C 12 -0.0019286325
C 13 0.0051451489
C 14 0.0051451489
O 15 -0.2210964646
C 16 -0.0000180870
C 17 0.1401460842
C 18 -0.0002460384
C 19 0.0297282899
C 20 -0.0002460384
C 21 0.0297282899
F 22 -0.2041718297
C 23 0.0725505595
C 24 0.0254376174
C 25 0.0705836660
BOND ANGLES
10 2 9 C3 N3 C3 120.511
2 9 4 N3 C3 C3 119.381
16 18 11 Car Car Car 119.702
18 11 5 Car Car Car 120.000
17 21 13 Car Car Car 119.782
21 13 7 Car Car Car 119.782
9 2 10 C3 N3 C3 120.511
2 10 3 N3 C3 C3 120.403
11 18 16 Car Car Car 119.702
18 16 20 Car Car Car 119.300
13 21 17 Car Car Car 119.782
21 17 19 Car Car Car 120.147
TORSION ANGLES
23 2 9 4 179.974
10 2 9 4 0.026
10 3 1 4 0.026
10 3 1 5 179.974
10 3 1 15 0.026
9 4 1 3 0.026
9 4 1 5 179.974
9 4 1 15 179.974
11 5 1 3 0.026
11 5 1 4 179.974
11 5 1 15 179.974
12 5 1 3 179.974
12 5 1 4 0.026
12 5 1 15 0.026
7 6 25 24 179.974
8 6 25 24 0.026
13 7 6 25 0.026
13 7 6 8 179.974
14 7 6 25 179.974
14 7 6 8 0.026
2 9 4 1 0.026
2 10 3 1 0.026
18 11 5 1 179.974
18 11 5 12 0.026
20 12 5 1 179.974
20 12 5 11 0.026
21 13 7 6 179.974
21 13 7 14 0.026
19 14 7 6 179.974
19 14 7 13 0.026
18 16 20 12 0.026
22 17 19 14 179.974
21 17 19 14 0.026
16 18 11 5 0.026
17 19 14 7 0.026
16 20 12 5 0.026
17 21 13 7 0.026
24 23 2 9 179.974
24 23 2 10 0.026
25 24 23 2 179.974
6 25 24 23 179.974
9 2 10 3 0.026
23 2 10 3 179.974
11 18 16 20 0.026
13 21 17 19 0.026
13 21 17 22 179.974
CHIRAL ATOMS
C 1 is chiral: counterclockwise
N 2 is chiral: counterclockwise
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