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2-(Morpholin-4-yl)-4-nitrobenzonitrile |
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ID: 6717 CAS:915390-02-2 Supplier:SYNCHEM OHG SMILES:c1c(cc(c(c1)C#N)N1CCOCC1)[N+](=O)[O-] FORMULA: C11H11N3O3
MASS: 233.2233
EXACT MASS: 233.0800412
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
C 3 1.4310 0.8255 0.0000
C 4 1.6520 1.4312 0.8271 0.0000
C 5 1.4273 1.6525 1.4341 0.8305 0.0000
C 6 0.8229 1.4305 1.6530 1.4326 0.8241 0.0000
N 7 2.4770 2.1854 1.4316 0.8251 1.4345 2.1864
C 8 2.9744 2.4742 1.6487 1.4270 2.1872 2.8596
C 9 3.7770 3.2956 2.4701 2.1773 2.8593 3.5948
O 10 4.1236 3.7789 2.9724 2.4716 2.9777 3.7819
C 11 3.7790 3.5949 2.8565 2.1794 2.4770 3.3011
C 12 2.9708 2.8557 2.1812 1.4245 1.6493 2.4734
C 13 2.1808 2.4775 2.1880 1.4339 0.8250 1.4283
N 14 2.9744 3.3039 2.9807 2.1877 1.6514 2.1843
N 15 1.4312 0.8250 1.4296 2.1853 2.4775 2.1835
O 16 1.6535 1.4287 2.1823 2.8599 2.9764 2.4764
O 17 2.1891 1.4326 1.6527 2.4798 2.9815 2.8630
N 7 C 8 C 9 O 10 C 11 C 12
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N 7 0.0000
C 8 0.8252 0.0000
C 9 1.4248 0.8214 0.0000
O 10 1.6465 1.4273 0.8253 0.0000
C 11 1.4249 1.6491 1.4289 0.8259 0.0000
C 12 0.8220 1.4307 1.6519 1.4329 0.8277 0.0000
C 13 1.6571 2.4823 2.9801 2.8653 2.1891 1.4325
N 14 2.1895 2.9828 3.3075 2.9841 2.1914 1.6556
N 15 2.8612 2.9746 3.7770 4.3641 4.2861 3.5947
O 16 3.5983 3.7788 4.5878 5.1494 5.0166 4.2844
O 17 2.9797 2.8586 3.5927 4.2859 4.3662 3.7821
C 13 N 14 N 15 O 16 O 17
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C 13 0.0000
N 14 0.8264 0.0000
N 15 3.3025 4.1289 0.0000
O 16 3.7823 4.5967 0.8227 0.0000
O 17 3.7878 4.6017 0.8293 1.4289 0.0000
ATOMIC CHARGES
C 1 0.0760444812
C 2 0.2913367683
C 3 0.0904269656
C 4 0.0638426724
C 5 0.0821131028
C 6 0.0178308636
N 7 -0.3020827668
C 8 0.1230877945
C 9 0.1635669201
O 10 -0.3501340558
C 11 0.1635669201
C 12 0.1230877945
C 13 0.1016672411
N 14 -0.1907890935
N 15 0.0809596700
O 16 -0.5760068946
O 17 0.0414816164
BOND ANGLES
7 4 5 Npl Car Car 120.102
4 5 6 Car Car Car 119.956
4 5 13 Car Car C1 120.024
15 2 3 Ntr Car Car 120.035
2 3 4 Car Car Car 120.000
13 5 6 C1 Car Car 120.020
5 6 1 Car Car Car 120.135
8 7 12 C3 Npl C3 120.577
3 2 15 Car Car Ntr 120.035
2 15 16 Car Ntr O- 120.251
2 15 17 Car Ntr O2 119.987
6 5 13 Car Car C1 120.020
5 13 14 Car C1 N1 179.848
5 4 7 Car Car Npl 120.102
4 7 12 Car Npl C3 119.730
4 7 8 Car Npl C3 119.693
12 7 8 C3 Npl C3 120.577
7 8 9 Npl C3 C3 119.824
17 15 16 O2 Ntr O- 119.762
16 15 17 O- Ntr O2 119.762
TORSION ANGLES
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
3 4 5 13 179.974
7 4 5 6 179.974
7 4 5 13 0.026
15 2 3 4 179.974
1 2 3 4 0.026
4 5 6 1 0.026
13 5 6 1 179.974
4 7 12 11 179.974
8 7 12 11 0.026
7 8 9 10 0.026
8 9 10 11 0.026
9 10 11 12 0.026
10 11 12 7 0.026
3 2 15 16 179.974
3 2 15 17 0.026
1 2 15 16 0.026
1 2 15 17 179.974
5 6 1 2 0.026
4 5 13 14 0.026
6 5 13 14 179.974
6 1 2 3 0.026
6 1 2 15 179.974
3 4 7 12 179.974
3 4 7 8 0.026
5 4 7 12 0.026
5 4 7 8 179.974
12 7 8 9 0.026
4 7 8 9 179.974
CHIRAL ATOMS
N 7 is chiral: counterclockwise
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