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4-(4-Methoxy-phenoxy)-piperidine 1HCl salt |
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ID: B204108 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1CNCCC1Oc1ccc(cc1)OC FORMULA: C12H17NO2
MASS: 207.2689
EXACT MASS: 207.1259288
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
N 3 1.0392 0.6000 0.0000
C 4 1.2000 1.0392 0.6000 0.0000
C 5 1.0392 1.2000 1.0392 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0392 0.6000 0.0000
O 7 1.0392 1.5874 1.8000 1.5874 1.0392 0.6000
C 8 1.6790 2.1931 2.3065 1.9595 1.3598 1.1571
C 9 1.8450 2.2448 2.1976 1.7276 1.1616 1.2486
C 10 2.4434 2.8231 2.7213 2.2001 1.6853 1.8454
C 11 2.8199 3.2668 3.2360 2.7480 2.1981 2.2432
C 12 2.7143 3.2315 3.3109 2.8994 2.3090 2.1936
C 13 2.1911 2.7407 2.8959 2.5594 1.9596 1.7220
O 14 3.4923 3.9155 3.8366 3.3124 2.7995 2.9068
C 15 4.0662 4.3496 4.0996 3.5085 3.1504 3.4694
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 0.6545 0.0000
C 9 1.0019 0.6000 0.0000
C 10 1.5765 1.0392 0.6000 0.0000
C 11 1.8417 1.2000 1.0392 0.6000 0.0000
C 12 1.6783 1.0393 1.2000 1.0392 0.6000 0.0000
C 13 1.1553 0.6000 1.0393 1.2000 1.0392 0.6000
O 14 2.5287 1.8891 1.6708 1.1156 0.6891 1.1189
C 15 3.2760 2.7330 2.2786 1.7045 1.7015 2.2742
C 13 O 14 C 15
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C 13 0.0000
O 14 1.6730 0.0000
C 15 2.7312 1.2500 0.0000
ATOMIC CHARGES
C 1 0.0623413541
C 2 0.0924093139
N 3 -0.2177990600
C 4 0.0924093139
C 5 0.0623413541
C 6 0.1687807145
O 7 -0.4790723500
C 8 0.1385761219
C 9 0.0400066385
C 10 0.0400114431
C 11 0.1389347795
C 12 0.0400114431
C 13 0.0400066385
O 14 -0.4714242916
C 15 0.2524665866
BOND ANGLES
7 6 1 O3 C3 C3 120.001
6 1 2 C3 C3 C3 120.001
1 6 7 C3 C3 O3 120.001
6 7 8 C3 O3 Car 134.511
14 11 12 O3 Car Car 120.297
11 12 13 Car Car Car 119.999
12 11 14 Car Car O3 120.297
11 14 15 Car O3 C3 119.870
TORSION ANGLES
1 2 3 4 0.026
2 3 4 5 0.026
3 4 5 6 0.026
4 5 6 1 0.026
4 5 6 7 179.974
5 6 1 2 0.026
7 6 1 2 179.974
5 6 7 8 0.026
1 6 7 8 179.974
6 7 8 9 0.026
6 7 8 13 179.974
7 8 9 10 179.974
13 8 9 10 0.026
8 9 10 11 0.026
9 10 11 12 0.026
9 10 11 14 179.974
10 11 12 13 0.026
14 11 12 13 179.974
11 12 13 8 0.026
12 13 8 7 179.974
12 13 8 9 0.026
10 11 14 15 0.026
12 11 14 15 179.974
6 1 2 3 0.026
CHIRAL ATOMS
C 6 is chiral: counterclockwise
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