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(S)-3-Morpholinecarboxylic acid |
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ID: API-28687 CAS:106825-79-0 Supplier:APIchem SMILES:O1C[C@H](NCC1)C(=O)O ChemMol.com FORMULA: C5H9NO3
MASS: 131.1299
EXACT MASS: 131.0582432
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
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O 1 0.0000
O 2 3.0000 0.0000
O 3 3.4641 1.7321 0.0000
N 4 2.0000 2.6458 2.0000 0.0000
C 5 1.7320 1.7321 1.7320 1.0000 0.0000
C 6 1.0000 2.0000 2.6457 1.7320 1.0000 0.0000
C 7 1.7320 3.4641 2.9999 1.0000 1.7320 2.0000
C 8 1.0000 3.6055 3.6055 1.7320 2.0000 1.7320
C 9 2.6457 1.0001 1.0000 1.7320 1.0000 1.7320
H 10 2.2901 1.8397 1.2346 0.8743 0.6200 1.6200
H 11 1.0813 2.1943 3.1512 2.3451 1.5967 0.6200
H 12 1.5968 1.4332 2.4059 2.0295 1.0812 0.6200
H 13 2.3451 3.7221 2.9561 1.0813 2.0295 2.5068
H 14 2.0295 4.0761 3.5888 1.5968 2.3451 2.5068
H 15 2.6200 2.8292 1.7732 0.6200 1.4158 2.2901
H 16 1.5968 4.1713 4.0023 2.0295 2.5068 2.3451
H 17 1.0813 4.0024 4.1712 2.3451 2.5068 2.0295
H 18 3.6200 0.6200 1.8397 3.1408 2.2901 2.6200
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 2.6457 2.9999 0.0000
H 10 1.8396 2.3715 0.8743 0.0000
H 11 2.5068 2.0295 2.1828 2.2128 0.0000
H 12 2.5068 2.3451 1.4155 1.6309 0.7971 0.0000
H 13 0.6200 1.5967 2.8113 1.9445 3.0557 2.9499
H 14 0.6200 1.0812 3.2656 2.4530 2.9499 3.0556
H 15 1.4158 2.2901 1.8396 1.0000 2.9097 2.4959
H 16 1.0812 0.6200 3.4977 2.7883 2.6463 2.9532
H 17 1.5967 0.6200 3.4977 2.9379 2.1562 2.6463
H 18 4.0130 4.2100 1.4158 2.2901 2.7951 2.0484
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 1.2046 1.9203 0.0000
H 16 1.5278 0.7846 2.4959 0.0000
H 17 2.1652 1.5278 2.9097 0.7971 0.0000
H 18 4.2219 4.6305 3.2380 4.7658 4.6187 0.0000
ATOMIC CHARGES
O 1 -0.3764178965
O 2 -0.4794752258
O 3 -0.2491588290
N 4 -0.3001062810
C 5 0.1292808643
C 6 0.0734198593
C 7 0.0201601870
C 8 0.0602378664
C 9 0.3242043052
H 10 0.0599430215
H 11 0.0580793378
H 12 0.0580793378
H 13 0.0446681337
H 14 0.0446681337
H 15 0.1228413473
H 16 0.0572357781
H 17 0.0572357781
H 18 0.2951042824
BOND ANGLES
8 1 6 C3 O3 C3 119.999
1 6 11 O3 C3 HC 80.004
1 6 12 O3 C3 HC 160.002
6 1 8 C3 O3 C3 119.999
1 8 16 O3 C3 HC 160.002
1 8 17 O3 C3 HC 80.004
18 2 9 HO O3 C2 120.000
9 2 18 C2 O3 HO 120.000
7 4 5 C3 N3 C3 119.999
4 5 6 N3 C3 C3 120.001
4 5 9 N3 C3 C2 119.999
4 5 10 N3 C3 HC 59.999
15 4 5 HC N3 C3 120.001
4 5 6 N3 C3 C3 120.001
4 5 9 N3 C3 C2 119.999
4 5 10 N3 C3 HC 59.999
5 4 7 C3 N3 C3 119.999
4 7 8 N3 C3 C3 120.001
4 7 13 N3 C3 HC 80.004
4 7 14 N3 C3 HC 160.002
15 4 7 HC N3 C3 120.001
4 7 8 N3 C3 C3 120.001
4 7 13 N3 C3 HC 80.004
4 7 14 N3 C3 HC 160.002
5 4 15 C3 N3 HC 120.001
7 4 15 C3 N3 HC 120.001
9 5 6 C2 C3 C3 120.001
5 6 11 C3 C3 HC 159.996
5 6 12 C3 C3 HC 79.997
10 5 6 HC C3 C3 179.974
5 6 11 C3 C3 HC 159.996
5 6 12 C3 C3 HC 79.997
6 5 9 C3 C3 C2 120.001
10 5 9 HC C3 C2 59.999
6 5 10 C3 C3 HC 179.974
9 5 10 C2 C3 HC 59.999
12 6 11 HC C3 HC 79.999
11 6 12 HC C3 HC 79.999
13 7 8 HC C3 C3 159.996
7 8 16 C3 C3 HC 79.997
7 8 17 C3 C3 HC 159.996
14 7 8 HC C3 C3 79.997
7 8 16 C3 C3 HC 79.997
7 8 17 C3 C3 HC 159.996
8 7 13 C3 C3 HC 159.996
14 7 13 HC C3 HC 79.999
8 7 14 C3 C3 HC 79.997
13 7 14 HC C3 HC 79.999
17 8 16 HC C3 HC 79.999
16 8 17 HC C3 HC 79.999
TORSION ANGLES
8 1 6 5 0.026
8 1 6 11 179.974
8 1 6 12 179.974
6 1 8 7 0.026
6 1 8 16 179.974
6 1 8 17 179.974
18 2 9 3 0.026
18 2 9 5 179.974
7 4 5 6 0.026
7 4 5 9 179.974
7 4 5 10 179.974
15 4 5 6 179.974
15 4 5 9 0.026
15 4 5 10 0.026
5 4 7 8 0.026
5 4 7 13 179.974
5 4 7 14 179.974
15 4 7 8 179.974
15 4 7 13 0.026
15 4 7 14 0.026
4 5 6 1 0.026
4 5 6 11 179.974
4 5 6 12 179.974
9 5 6 1 179.974
9 5 6 11 0.026
9 5 6 12 0.026
10 5 6 1 180.000
10 5 6 11 180.000
10 5 6 12 180.000
4 5 9 2 179.974
4 5 9 3 0.026
6 5 9 2 0.026
6 5 9 3 179.974
10 5 9 2 179.974
10 5 9 3 0.026
4 7 8 1 0.026
4 7 8 16 179.974
4 7 8 17 179.974
13 7 8 1 179.974
13 7 8 16 0.026
13 7 8 17 0.026
14 7 8 1 179.974
14 7 8 16 0.026
14 7 8 17 0.026
CHIRAL ATOMS
C 5 is chiral: clockwise
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