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8-methyl-5,6-dihydro-4H-pyrazino[3,2,1-jk]carbazole hydrochloride |
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ID: BBC/442 CAS:15932-34-0; 32957-97-4 Supplier:Aronis SMILES:n12c3c(c4c1ccc(c4)C)CCCc3ncc2.Cl FORMULA: C15H15ClN2
MASS: 258.7460
EXACT MASS: 258.0923762
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.3142 0.0000
C 3 2.1257 1.3079 0.0000
C 4 2.1144 2.1150 1.3169 0.0000
C 5 1.3125 2.1295 2.1383 1.3140 0.0000
C 6 2.5238 1.4359 2.3593 3.4698 3.5495 0.0000
N 7 2.7803 2.2607 3.4773 4.3607 4.0481 1.3501
C 8 1.0008 2.0017 3.0611 3.1027 2.1219 2.7876
C 9 2.4032 3.4221 3.3717 2.2675 1.3077 4.8221
C 10 2.3201 2.5294 3.8325 4.3314 3.6154 2.3833
C 11 3.3638 3.4139 2.4007 1.3184 2.2793 4.7141
C 12 3.4973 2.3792 1.4554 2.5512 3.5791 2.6940
C 13 3.5537 4.3500 3.9300 2.6300 2.2787 5.7855
C 14 3.9215 4.3466 3.5573 2.2838 2.6298 5.7414
Cl 15 5.3008 4.4645 5.3753 6.5294 6.4983 3.0597
C 16 3.6976 2.4206 2.7237 4.0272 4.4890 1.3766
C 17 3.9817 2.6811 2.3586 3.6401 4.4354 2.2471
C 18 5.2312 5.5856 4.6706 3.4794 3.9427 6.9461
N 7 C 8 C 9 C 10 C 11 C 12
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N 7 0.0000
C 8 2.5355 0.0000
C 9 5.1781 2.8908 0.0000
C 10 1.3843 1.6176 4.5040 0.0000
C 11 5.6701 4.3176 2.6213 5.6322 0.0000
C 12 4.0310 4.3515 4.7664 4.7790 3.1959 0.0000
C 13 6.3216 4.1671 1.3147 5.7654 2.2760 5.1475
C 14 6.5285 4.7408 2.2652 6.2392 1.3231 4.5031
Cl 15 2.5876 5.1215 7.7010 3.7737 7.7613 5.2724
C 16 2.4986 4.1193 5.7965 3.7196 5.0840 2.2610
C 17 3.5503 4.6391 5.7103 4.6104 4.4586 1.3072
C 18 7.8009 6.0524 3.4703 7.5502 2.2758 5.3941
C 13 C 14 Cl 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.3032 0.0000
Cl 15 8.7719 8.7991 0.0000
C 16 6.5795 6.2802 3.0293 0.0000
C 17 6.2700 5.7434 4.2056 1.2190 0.0000
C 18 2.2711 1.3129 10.0042 7.3590 6.6864 0.0000
ATOMIC CHARGES
N 1 -0.3028326407
C 2 0.0735822776
C 3 -0.0035125534
C 4 0.0132731327
C 5 0.0637742726
C 6 0.0747502948
N 7 -0.2451315610
C 8 0.1009956945
C 9 0.0171853296
C 10 0.1174579508
C 11 -0.0030779205
C 12 0.0283138259
C 13 -0.0027644226
C 14 -0.0217635821
Cl 15 0.0000000000
C 16 0.0476488971
C 17 0.0110732162
C 18 0.0310277886
BOND ANGLES
3 4 5 Car Car Car 108.738
4 5 1 Car Car Nar 107.227
6 7 10 Car Nar Car 121.281
7 10 8 Nar Car Car 115.047
11 14 13 Car Car Car 120.130
14 13 9 Car Car Car 119.825
12 17 16 C3 C3 C3 126.991
17 16 6 C3 C3 Car 119.808
5 4 3 Car Car Car 108.738
4 3 2 Car Car Car 107.375
10 7 6 Car Nar Car 121.281
7 6 2 Nar Car Car 108.439
13 14 11 Car Car Car 120.130
14 11 4 Car Car Car 119.674
16 17 12 C3 C3 C3 126.991
17 12 3 C3 C3 Car 117.144
TORSION ANGLES
3 2 1 5 0.026
3 2 1 8 179.974
6 2 1 5 179.974
6 2 1 8 0.026
12 3 2 1 179.974
12 3 2 6 0.026
4 3 2 1 0.026
4 3 2 6 179.974
11 4 5 1 179.974
11 4 5 9 0.026
3 4 5 1 0.026
3 4 5 9 179.974
4 5 1 2 0.026
4 5 1 8 179.974
9 5 1 2 179.974
9 5 1 8 0.026
16 6 2 1 179.974
16 6 2 3 0.026
7 6 2 1 0.026
7 6 2 3 179.974
6 7 10 8 0.026
10 8 1 2 0.026
10 8 1 5 179.974
13 9 5 4 0.026
13 9 5 1 179.974
7 10 8 1 0.026
14 11 4 5 0.026
14 11 4 3 179.974
17 12 3 2 0.026
17 12 3 4 179.974
14 13 9 5 0.026
18 14 13 9 179.974
11 14 13 9 0.026
17 16 6 2 0.026
17 16 6 7 179.974
12 17 16 6 0.026
5 4 3 2 0.026
5 4 3 12 179.974
11 4 3 2 179.974
11 4 3 12 0.026
10 7 6 2 0.026
10 7 6 16 179.974
13 14 11 4 0.026
18 14 11 4 179.974
16 17 12 3 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
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