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2-Amino-3-(pyridin-2-yl)propionic acid ethyl ester |
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ID: API-28943 CAS:103394-76-9 Supplier:APIchem SMILES:C(=O)(C(Cc1ncccc1)N)OCC ChemMol.com FORMULA: C10H14N2O2
MASS: 194.2304
EXACT MASS: 194.1055277
INTERATOMIC DISTANCES
C 1 C 2 C 3 N 4 O 5 C 6
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C 1 0.0000
C 2 1.2507 0.0000
C 3 2.1708 1.2543 0.0000
N 4 4.3333 3.3096 2.1625 0.0000
O 5 1.2500 2.1654 2.5050 4.5100 0.0000
C 6 3.3054 2.1625 1.2435 1.2543 3.7484 0.0000
N 7 2.1654 1.2500 2.1676 3.7521 3.3074 2.4978
O 8 1.2471 2.1625 3.3096 5.4485 2.1634 4.3250
C 9 5.4485 4.3292 3.3014 1.2471 5.7281 2.1667
C 10 2.1667 3.3096 4.3375 6.5000 2.5014 5.4485
C 11 3.7484 2.4978 2.1613 2.1676 4.5056 1.2500
C 12 3.3014 4.3250 5.4485 7.6007 3.7449 6.4875
C 13 5.7281 4.5060 3.7449 2.1634 6.2499 2.5014
C 14 5.0027 3.7521 3.3055 2.5000 5.7306 2.1676
N 7 O 8 C 9 C 10 C 11 C 12
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N 7 0.0000
O 8 2.4978 0.0000
C 9 4.5060 6.4917 0.0000
C 10 3.7521 1.2543 7.6049 0.0000
C 11 2.1625 4.5020 2.5014 5.7281 0.0000
C 12 4.5020 2.1625 8.6542 1.2435 6.6068 0.0000
C 13 4.3292 6.6110 1.2500 7.8077 2.1667 8.7440
C 14 3.3096 5.7281 2.1634 6.9642 1.2543 7.8036
C 13 C 14
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C 13 0.0000
C 14 1.2471 0.0000
ATOMIC CHARGES
C 1 0.3349407101
C 2 0.1958770690
C 3 0.0762037516
N 4 -0.2480890793
O 5 -0.2484854137
C 6 0.0610349806
N 7 -0.1205559031
O 8 -0.4475060242
C 9 0.0984469443
C 10 0.2086015566
C 11 0.0147996208
C 12 0.0512708689
C 13 0.0206570627
C 14 0.0028038556
BOND ANGLES
14 13 9 Car Car Car 120.077
13 9 4 Car Car Nar 120.077
9 13 14 Car Car Car 120.077
13 14 11 Car Car Car 120.037
TORSION ANGLES
3 2 1 5 0.026
3 2 1 8 179.974
7 2 1 5 179.974
7 2 1 8 0.026
6 3 2 1 179.974
6 3 2 7 0.026
9 4 6 3 179.974
9 4 6 11 0.026
4 6 3 2 179.974
11 6 3 2 0.026
10 8 1 2 179.974
10 8 1 5 0.026
13 9 4 6 0.026
12 10 8 1 179.974
14 11 6 4 0.026
14 11 6 3 179.974
14 13 9 4 0.026
13 14 11 6 0.026
9 13 14 11 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
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