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Pipofezine
5-methyl-3-(4-methyl-1-piperazinyl)-5H-pyridazino[3,4-b][1,4]benzoxazine |
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ID: BBC/473 CAS:24886-52-0 Supplier:Aronis SMILES:O1c2nnc(N3CCN(CC3)C)cc2N(c2c1cccc2)C 159977 FORMULA: C16H19N5O
MASS: 297.3550
EXACT MASS: 297.1589603
INTERATOMIC DISTANCES
O 1 N 2 N 3 N 4 N 5 N 6
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O 1 0.0000
N 2 4.0693 0.0000
N 3 6.0692 1.9999 0.0000
N 4 2.0000 3.5303 5.3584 0.0000
N 5 2.7088 1.7702 3.6374 3.0694 0.0000
N 6 1.7603 2.7152 4.6514 2.6903 1.0416 0.0000
C 7 4.6454 1.0000 1.7320 3.6720 2.6864 3.5321
C 8 4.6558 1.0000 1.7321 4.4234 2.0245 3.0659
C 9 5.6319 1.7320 0.9999 4.6485 3.5022 4.4280
C 10 5.6405 1.7320 1.0000 5.2623 3.0245 4.0659
C 11 3.0694 1.0000 2.9999 2.7088 1.0417 1.8002
C 12 7.0692 2.9999 1.0000 6.3117 4.6129 5.6362
C 13 2.6902 1.7702 3.6374 1.7603 1.8002 2.0693
C 14 1.7321 2.7152 4.6513 1.0001 2.0694 1.7761
C 15 1.0001 3.0693 5.0692 1.7321 1.8001 1.0416
C 16 1.7320 4.4273 6.3127 1.0000 3.6767 3.0416
C 17 1.0000 4.6529 6.6266 1.7320 3.5322 2.6799
C 18 3.0000 3.6626 5.2584 1.0000 3.6692 3.5081
C 19 2.6901 5.2901 7.0886 1.7602 4.6914 4.0831
C 20 1.7602 5.6766 7.6585 2.6902 4.4557 3.5199
C 21 3.0693 6.2166 8.0669 2.7087 5.4329 4.6914
C 22 2.7087 6.3859 8.3250 3.0693 5.3321 4.4557
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7320 0.0000
C 11 1.7320 1.7320 2.6457 2.6457 0.0000
C 12 2.6457 2.6458 1.7320 1.7320 3.9999 0.0000
C 13 2.0246 2.6864 3.0245 3.5022 1.0416 4.6129
C 14 3.0659 3.5321 4.0658 4.4280 1.8001 5.6362
C 15 3.6671 3.6784 4.6461 4.6550 2.0693 6.0691
C 16 4.6492 5.2642 5.6338 6.1511 3.5322 7.2784
C 17 5.0659 5.3634 6.0659 6.3165 3.6767 7.6186
C 18 3.5264 4.6381 4.4220 5.3507 3.0490 6.1457
C 19 5.3780 6.1789 6.3289 7.0221 4.4557 8.0237
C 20 6.1074 6.3530 7.1074 7.3196 4.6914 8.6526
C 21 6.3722 7.0641 7.3362 7.9446 5.3321 9.0161
C 22 6.6949 7.1415 7.6867 8.0786 5.4329 9.3042
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0416 0.0000
C 15 1.7760 1.0000 0.0000
C 16 2.6799 1.7321 2.0000 0.0000
C 17 3.0415 2.0000 1.7321 1.0000 0.0000
C 18 2.0074 1.7321 2.6458 1.7320 2.6457 0.0000
C 19 3.5199 2.6799 3.0415 1.0416 1.7760 2.0073
C 20 4.0831 3.0416 2.6799 1.7761 1.0416 3.5081
C 21 4.4557 3.5322 3.6767 1.8001 2.0693 3.0489
C 22 4.6914 3.6767 3.5322 2.0694 1.8001 3.6691
C 19 C 20 C 21 C 22
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C 19 0.0000
C 20 2.0693 0.0000
C 21 1.0416 1.8002 0.0000
C 22 1.8002 1.0416 1.0417 0.0000
ATOMIC CHARGES
O 1 -0.4327883243
N 2 -0.2889596259
N 3 -0.2685804736
N 4 -0.2789535976
N 5 -0.1298963138
N 6 -0.1073313885
C 7 0.1095497197
C 8 0.1095497197
C 9 0.0938937996
C 10 0.0938937996
C 11 0.1550089852
C 12 0.0897205173
C 13 0.0557354211
C 14 0.1103788050
C 15 0.2622523318
C 16 0.0868069486
C 17 0.1607276035
C 18 0.1175043181
C 19 0.0179362036
C 20 0.0388516186
C 21 0.0014817320
C 22 0.0032182004
BOND ANGLES
17 1 15 Car O3 Car 120.001
15 1 17 Car O3 Car 120.001
1 17 20 O3 Car Car 119.113
8 2 7 C3 Npl C3 120.006
2 7 9 Npl C3 C3 119.995
11 2 7 Car Npl C3 119.995
2 7 9 Npl C3 C3 119.995
7 2 8 C3 Npl C3 120.006
2 8 10 Npl C3 C3 119.994
11 2 8 Car Npl C3 119.999
2 8 10 Npl C3 C3 119.994
7 2 11 C3 Npl Car 119.995
2 11 13 Npl Car Car 120.226
8 2 11 C3 Npl Car 119.999
2 11 13 Npl Car Car 120.226
10 3 9 C3 N3 C3 120.001
12 3 9 C3 N3 C3 120.004
9 3 10 C3 N3 C3 120.001
12 3 10 C3 N3 C3 119.995
9 3 12 C3 N3 C3 120.004
10 3 12 C3 N3 C3 119.995
16 4 14 Car Npl Car 120.001
4 14 15 Npl Car Car 119.998
18 4 14 C3 Npl Car 119.998
4 14 15 Npl Car Car 119.998
14 4 16 Car Npl Car 120.001
4 16 17 Npl Car Car 120.001
4 16 19 Npl Car Car 119.118
18 4 16 C3 Npl Car 120.001
4 16 17 Npl Car Car 120.001
4 16 19 Npl Car Car 119.118
14 4 18 Car Npl C3 119.998
16 4 18 Car Npl C3 120.001
11 5 6 Car Nar Nar 119.555
5 6 15 Nar Nar Car 119.558
6 5 11 Nar Nar Car 119.555
5 11 13 Nar Car Car 119.555
19 16 17 Car Car Car 120.882
16 17 20 Car Car Car 120.886
17 16 19 Car Car Car 120.882
16 19 21 Car Car Car 119.563
TORSION ANGLES
17 1 15 6 179.974
17 1 15 14 0.026
15 1 17 16 0.026
15 1 17 20 179.974
8 2 7 9 0.026
11 2 7 9 179.974
7 2 8 10 0.026
11 2 8 10 179.974
7 2 11 5 179.974
7 2 11 13 0.026
8 2 11 5 0.026
8 2 11 13 179.974
10 3 9 7 0.026
12 3 9 7 179.974
9 3 10 8 0.026
12 3 10 8 179.974
16 4 14 13 179.974
16 4 14 15 0.026
18 4 14 13 0.026
18 4 14 15 179.974
14 4 16 17 0.026
14 4 16 19 179.974
18 4 16 17 179.974
18 4 16 19 0.026
11 5 6 15 0.026
6 5 11 2 179.974
6 5 11 13 0.026
5 6 15 1 179.974
5 6 15 14 0.026
2 7 9 3 0.026
2 8 10 3 0.026
2 11 13 14 179.974
5 11 13 14 0.026
11 13 14 4 179.974
11 13 14 15 0.026
4 14 15 1 0.026
4 14 15 6 179.974
13 14 15 1 179.974
13 14 15 6 0.026
4 16 17 1 0.026
4 16 17 20 179.974
19 16 17 1 179.974
19 16 17 20 0.026
4 16 19 21 179.974
17 16 19 21 0.026
1 17 20 22 179.974
16 17 20 22 0.026
16 19 21 22 0.026
17 20 22 21 0.026
19 21 22 20 0.026
CHIRAL ATOMS
N 2 is chiral: counterclockwise
N 3 is chiral: counterclockwise
N 4 is chiral: counterclockwise
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