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cloproxazine
3-(3-chloro-5H-pyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethyl-1-propanamine |
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ID: BBC/367 CAS:27225-85-0 Supplier:Aronis SMILES:N1(c2c(Oc3c1cccc3)nnc(c2)Cl)CCCN(C)C FORMULA: C15H17ClN4O
MASS: 304.7747
EXACT MASS: 304.1090889
INTERATOMIC DISTANCES
N 1 C 2 C 3 O 4 N 5 C 6
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N 1 0.0000
C 2 2.2627 0.0000
C 3 1.3086 1.3042 0.0000
O 4 2.6125 1.3085 2.2626 0.0000
N 5 3.5184 1.3627 2.3226 2.3005 0.0000
C 6 1.3014 2.6078 2.2583 2.2584 3.9704 0.0000
C 7 2.3004 2.3154 1.3584 3.5120 2.7041 3.4950
C 8 2.2585 2.2583 2.6078 1.3013 3.4966 1.3042
N 9 4.0125 2.3502 2.7040 3.5382 1.3602 4.7985
C 10 3.5382 2.7040 2.3502 4.0125 2.3597 4.6084
C 11 1.3041 3.4537 2.2626 3.9166 4.5852 2.2584
C 12 2.2584 4.5211 3.4533 4.7072 5.7517 2.6125
Cl 13 4.6167 4.0084 3.5489 5.3169 3.5481 5.7816
N 14 4.5247 6.7874 5.6951 6.9126 8.0074 4.7133
C 15 2.3004 3.9734 3.5031 3.5120 5.3359 1.3656
C 16 3.5184 3.5048 3.9775 2.3005 4.6000 2.3268
C 17 3.4510 5.6884 4.5211 5.9817 6.8437 3.9167
C 18 5.6883 7.9401 6.7837 8.1524 9.1063 5.9833
C 19 4.7061 6.9089 5.9847 6.7837 8.2159 4.5253
C 20 3.5342 4.8025 4.6126 4.0089 6.1292 2.3544
C 21 4.0090 4.6126 4.8025 3.5342 5.8180 2.7076
C 7 C 8 N 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.9662 0.0000
N 9 2.3526 4.6084 0.0000
C 10 1.3561 4.7985 1.3708 0.0000
C 11 2.6237 3.4510 4.7954 3.9798 0.0000
C 12 3.9248 3.9167 6.0695 5.2810 1.3014 0.0000
Cl 13 2.3167 6.0745 2.3133 1.3044 4.7905 6.0584
N 14 5.9856 5.9875 8.2416 7.3208 3.4565 2.2663
C 15 4.6000 2.3196 6.1303 5.8211 2.6237 2.2482
C 16 5.3359 1.3698 5.8221 6.1331 4.5852 4.7679
C 17 4.7016 5.2209 6.9888 6.0264 2.2585 1.3042
C 18 6.8995 7.2681 9.2189 8.1910 4.5212 3.4538
C 19 6.5399 5.6917 8.6529 7.8960 3.9165 2.6151
C 20 5.8170 2.7076 7.0962 6.9625 3.9762 3.4921
C 21 6.1265 2.3544 6.9625 7.0962 4.7924 4.5983
Cl 13 N 14 C 15 C 16 C 17 C 18
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Cl 13 0.0000
N 14 7.9021 0.0000
C 15 6.9166 3.8794 0.0000
C 16 7.4204 6.5834 2.7041 0.0000
C 17 6.5915 1.3107 3.4285 6.0404 0.0000
C 18 8.6175 1.3000 5.1794 7.8834 2.2626 0.0000
C 19 8.6380 1.3106 3.4009 6.0247 2.2667 2.2626
C 20 8.1215 4.7029 1.3526 2.3577 4.5413 5.9679
C 21 8.3432 6.0372 2.3505 1.3566 5.7575 7.3151
C 19 C 20 C 21
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C 19 0.0000
C 20 3.8844 0.0000
C 21 5.2549 1.3708 0.0000
ATOMIC CHARGES
N 1 -0.2807031725
C 2 0.2622195008
C 3 0.1099128739
O 4 -0.4327886201
N 5 -0.1077214271
C 6 0.0867568213
C 7 0.0522167552
C 8 0.1607269479
N 9 -0.1333802604
C 10 0.1613213295
C 11 0.0972033382
C 12 0.0391103505
Cl 13 -0.0593917706
N 14 -0.2702611534
C 15 0.0179355466
C 16 0.0388516158
C 17 0.0739490481
C 18 0.0896711732
C 19 0.0896711732
C 20 0.0014817294
C 21 0.0032182004
BOND ANGLES
2 4 8 Car O3 Car 119.833
4 8 6 O3 Car Car 120.175
5 9 10 Nar Nar Car 119.548
9 10 7 Nar Car Car 119.243
16 21 20 Car Car Car 119.634
21 20 15 Car Car Car 119.328
8 4 2 Car O3 Car 119.833
4 2 3 O3 Car Car 119.992
20 21 16 Car Car Car 119.634
21 16 8 Car Car Car 119.435
10 9 5 Car Nar Nar 119.548
9 5 2 Nar Nar Car 119.341
TORSION ANGLES
5 2 3 1 179.974
5 2 3 7 0.026
4 2 3 1 0.026
4 2 3 7 179.974
2 3 1 6 0.026
2 3 1 11 179.974
7 3 1 6 179.974
7 3 1 11 0.026
2 4 8 6 0.026
2 4 8 16 179.974
9 5 2 3 0.026
9 5 2 4 179.974
8 6 1 3 0.026
8 6 1 11 179.974
15 6 1 3 179.974
15 6 1 11 0.026
10 7 3 2 0.026
10 7 3 1 179.974
4 8 6 1 0.026
4 8 6 15 179.974
16 8 6 1 179.974
16 8 6 15 0.026
5 9 10 7 0.026
5 9 10 13 179.974
9 10 7 3 0.026
13 10 7 3 179.974
12 11 1 3 179.974
12 11 1 6 0.026
17 12 11 1 179.974
18 14 17 12 179.974
19 14 17 12 0.026
20 15 6 1 179.974
20 15 6 8 0.026
21 16 8 4 179.974
21 16 8 6 0.026
14 17 12 11 179.974
21 20 15 6 0.026
16 21 20 15 0.026
8 4 2 3 0.026
8 4 2 5 179.974
20 21 16 8 0.026
10 9 5 2 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
N 14 is chiral: counterclockwise
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