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1-Benzyl-piperidine-3,3,5,5-d4-4-one |
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ID: CHH15520 CAS:88227-09-2 Supplier:ChemiK Co.,Ltd. SMILES:N1(CC(C(=O)C(C1)([2H])[2H])([2H])[2H])Cc1ccccc1 FORMULA: C12H11D4NO
MASS: 193.2782
EXACT MASS: 193.1404711
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.9241 0.0000
C 3 1.6007 0.9242 0.0000
C 4 1.8483 1.6008 0.9242 0.0000
C 5 1.6007 1.8484 1.6008 0.9242 0.0000
C 6 0.9242 1.6008 1.8484 1.6008 0.9242 0.0000
H 7 2.5160 2.6245 2.1044 1.1881 0.9242 1.8204
H 8 2.1044 2.6245 2.5160 1.8203 0.9242 1.1882
H 9 2.5160 1.8204 0.9242 1.1882 2.1045 2.6246
H 10 2.1043 1.1881 0.9241 1.8203 2.5160 2.6245
O 11 2.7726 2.4452 1.6008 0.9242 1.6008 2.4453
C 12 0.9242 1.6007 2.4452 2.7726 2.4452 1.6007
C 13 1.6008 2.4452 3.2015 3.3322 2.7726 1.8483
C 14 1.8484 2.7726 3.3322 3.2015 2.4452 1.6007
C 15 2.7727 3.6968 4.2352 4.0285 3.2015 2.4452
C 16 3.3323 4.2352 4.8904 4.8023 4.0285 3.2015
C 17 3.2016 4.0285 4.8023 4.8904 4.2352 3.3322
C 18 2.4453 3.2015 4.0285 4.2352 3.6968 2.7726
H 7 H 8 H 9 H 10 O 11 C 12
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H 7 0.0000
H 8 1.1881 0.0000
H 9 2.2330 3.0084 0.0000
H 10 3.0084 3.4210 1.1881 0.0000
O 11 1.2307 2.3062 1.2307 2.3061 0.0000
C 12 3.3693 2.7475 3.3693 2.7474 3.6968 0.0000
C 13 3.6548 2.7662 4.1148 3.6232 4.2352 0.9242
C 14 3.2156 2.1528 4.1820 3.9480 4.0285 1.6008
C 15 3.8611 2.7019 5.0627 4.8712 4.8023 2.4452
C 16 4.7426 3.6032 5.7633 5.4232 5.6217 2.7727
C 17 5.0507 4.0000 5.7148 5.1915 5.7717 2.4453
C 18 4.5762 3.6516 4.9514 4.3371 5.1457 1.6008
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.9242 0.0000
C 15 1.6008 0.9242 0.0000
C 16 1.8484 1.6008 0.9242 0.0000
C 17 1.6008 1.8484 1.6008 0.9242 0.0000
C 18 0.9242 1.6008 1.8484 1.6008 0.9242 0.0000
ATOMIC CHARGES
N 1 -0.2693478185
C 2 0.0712633277
C 3 0.0280216076
C 4 0.1371211224
C 5 0.0280216076
C 6 0.0712633277
H 7 0.0360889294
H 8 0.0360889294
H 9 0.0360889294
H 10 0.0360889294
O 11 -0.2972782571
C 12 0.0991326538
C 13 -0.0061417867
C 14 -0.0029175377
C 15 -0.0002787537
C 16 -0.0000189196
C 17 -0.0002787537
C 18 -0.0029175377
BOND ANGLES
6 1 2 C3 N3 C3 120.009
1 2 3 N3 C3 C3 119.998
12 1 2 C3 N3 C3 119.998
1 2 3 N3 C3 C3 119.998
9 3 4 D C3 C2 80.000
3 4 5 C3 C2 C3 119.999
3 4 11 C3 C2 O2 119.999
10 3 4 D C3 C2 159.998
3 4 5 C3 C2 C3 119.999
3 4 11 C3 C2 O2 119.999
11 4 5 O2 C2 C3 120.001
4 5 6 C2 C3 C3 120.001
4 5 7 C2 C3 D 79.999
4 5 8 C2 C3 D 159.995
7 5 6 D C3 C3 160.000
8 5 6 D C3 C3 80.003
2 1 6 C3 N3 C3 120.009
12 1 6 C3 N3 C3 119.993
6 5 7 C3 C3 D 160.000
8 5 7 D C3 D 79.997
6 5 8 C3 C3 D 80.003
7 5 8 D C3 D 79.997
4 3 9 C2 C3 D 80.000
10 3 9 D C3 D 79.999
4 3 10 C2 C3 D 159.998
9 3 10 D C3 D 79.999
5 4 11 C3 C2 O2 120.001
18 13 14 Car Car Car 119.999
13 14 15 Car Car Car 119.999
14 13 18 Car Car Car 119.999
2 1 12 C3 N3 C3 119.998
1 12 13 N3 C3 Car 120.001
6 1 12 C3 N3 C3 119.993
1 12 13 N3 C3 Car 120.001
TORSION ANGLES
6 1 2 3 0.026
12 1 2 3 179.974
1 2 3 4 0.026
1 2 3 9 179.974
1 2 3 10 179.974
2 3 4 5 0.026
2 3 4 11 179.974
9 3 4 5 179.974
9 3 4 11 0.026
10 3 4 5 179.974
10 3 4 11 0.026
3 4 5 6 0.026
3 4 5 7 179.974
3 4 5 8 179.974
11 4 5 6 179.974
11 4 5 7 0.026
11 4 5 8 0.026
4 5 6 1 0.026
7 5 6 1 179.974
8 5 6 1 179.974
2 1 6 5 0.026
12 1 6 5 179.974
1 12 13 14 0.026
1 12 13 18 179.974
12 13 14 15 179.974
18 13 14 15 0.026
13 14 15 16 0.026
14 15 16 17 0.026
15 16 17 18 0.026
16 17 18 13 0.026
12 13 18 17 179.974
14 13 18 17 0.026
2 1 12 13 179.974
6 1 12 13 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
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