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Benzyl glycinate hydrochloride |
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ID: API-45793 CAS:2462-31-9 Supplier:APIchem SMILES:[Cl-].O(Cc1ccccc1)C(=O)CN ChemMol.com FORMULA: C9H11ClNO2
MASS: 200.6421
EXACT MASS: 200.0478313
TOTAL CHARGE: -1
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 N 4 C 5 C 6
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Cl 1 0.0000
O 2 3.5925 0.0000
O 3 4.9641 1.7320 0.0000
N 4 4.2906 2.6457 2.0000 0.0000
C 5 4.3832 1.7320 3.0000 4.3589 0.0000
C 6 4.3614 1.0000 2.0000 3.4641 1.0000 0.0000
C 7 5.3226 2.6458 3.6056 5.1962 1.0001 1.7321
C 8 3.6450 2.0000 3.6055 4.5826 1.0000 1.7320
C 9 5.6142 3.4641 4.5826 6.0828 1.7321 2.6458
C 10 4.0590 3.0000 4.5826 5.5678 1.7320 2.6457
C 11 5.0589 3.6055 5.0000 6.2450 2.0000 3.0000
C 12 3.9643 1.0000 1.0000 1.7320 2.6457 1.7320
C 13 3.5495 1.7320 1.7320 1.0000 3.4641 2.6457
H 14 4.6605 1.0813 1.4332 3.1022 1.5967 0.6200
H 15 4.9621 1.5968 2.1944 3.8917 1.0812 0.6200
H 16 5.7990 2.8292 3.4849 5.2330 1.4158 1.8397
H 17 3.0427 1.7732 3.4849 4.2029 1.4157 1.8396
H 18 6.2286 4.0130 5.0104 6.6018 2.2901 3.1408
H 19 3.7981 3.3533 5.0104 5.8193 2.2900 3.1407
H 20 5.4032 4.2100 5.6200 6.8428 2.6200 3.6200
H 21 3.0123 1.4156 2.0295 1.5967 3.1022 2.4059
H 22 3.2115 2.1829 2.3451 1.0812 3.8917 3.1512
H 23 4.2545 3.1408 2.6200 0.6201 4.8708 4.0130
H 24 4.8691 2.8292 1.7732 0.6200 4.4726 3.5191
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7321 0.0000
C 11 1.7321 1.7320 1.0001 1.0000 0.0000
C 12 3.4641 3.0000 4.3589 4.0000 4.5826 0.0000
C 13 4.3589 3.6055 5.1962 4.5826 5.2915 1.0000
H 14 2.1829 2.3451 3.1512 3.2657 3.5889 1.4156
H 15 1.4155 2.0295 2.4059 2.8113 2.9561 2.1829
H 16 0.6200 2.2901 1.4158 2.6200 2.2901 3.5192
H 17 2.2901 0.6200 2.6200 1.4158 2.2900 2.7431
H 18 1.4158 2.6200 0.6200 2.2901 1.4158 4.8708
H 19 2.6200 1.4158 2.2901 0.6200 1.4157 4.3433
H 20 2.2901 2.2901 1.4158 1.4158 0.6200 5.1927
H 21 4.0507 3.1102 4.8211 4.0630 4.8263 1.0813
H 22 4.8282 3.8982 5.6149 4.8385 5.6193 1.5968
H 23 5.7415 5.0104 6.6019 5.9770 6.7056 2.2901
H 24 5.2330 4.8212 6.1648 5.8193 6.4222 1.8397
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 2.4059 0.0000
H 15 3.1512 0.7971 0.0000
H 16 4.4726 2.1355 1.3414 0.0000
H 17 3.2069 2.3980 2.2859 2.8059 0.0000
H 18 5.7415 3.5955 2.8161 1.6200 3.2400 0.0000
H 19 4.8212 3.7574 3.3700 3.2400 1.6200 2.8059
H 20 5.8808 4.2079 3.5650 2.8059 2.8059 1.6200
H 21 0.6200 2.3122 2.9753 4.2428 2.6630 5.3920
H 22 0.6200 2.9753 3.6918 4.9904 3.4290 6.1817
H 23 1.4158 3.6871 4.4691 5.8081 4.5826 7.1371
H 24 1.4158 3.0690 3.8654 5.1962 4.5048 6.6486
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.6199 0.0000
H 21 4.2619 5.3995 0.0000
H 22 5.0067 6.1882 0.7971 0.0000
H 23 6.1810 7.2920 1.9203 1.2046 0.0000
H 24 6.1235 7.0323 2.0354 1.6620 1.0739 0.0000
ATOMIC CHARGES
Cl 1 0.0000000000
O 2 -0.4589915318
O 3 -0.2493994301
N 4 -0.3209422431
C 5 -0.0103058817
C 6 0.1175544769
C 7 -0.0553579415
C 8 -0.0553579415
C 9 -0.0613951781
C 10 -0.0613951781
C 11 -0.0617390150
C 12 0.3212197316
C 13 0.0919675973
H 14 0.0748615526
H 15 0.0748615526
H 16 0.0621359022
H 17 0.0621359022
H 18 0.0617677771
H 19 0.0617677771
H 20 0.0617583660
H 21 0.0537238336
H 22 0.0537238336
H 23 0.1187030191
H 24 0.1187030191
BOND ANGLES
12 2 6 C2 O3 C3 120.001
2 6 14 O3 C3 HC 80.004
2 6 15 O3 C3 HC 160.002
6 2 12 C3 O3 C2 120.001
2 12 13 O3 C2 C3 120.001
23 4 13 HC N3 C3 119.997
4 13 21 N3 C3 HC 159.996
4 13 22 N3 C3 HC 79.997
24 4 13 HC N3 C3 120.002
4 13 21 N3 C3 HC 159.996
4 13 22 N3 C3 HC 79.997
13 4 23 C3 N3 HC 119.997
24 4 23 HC N3 HC 120.001
13 4 24 C3 N3 HC 120.002
23 4 24 HC N3 HC 120.001
7 5 6 Car Car C3 119.998
5 6 14 Car C3 HC 159.996
5 6 15 Car C3 HC 79.997
8 5 6 Car Car C3 120.001
5 6 14 Car C3 HC 159.996
5 6 15 Car C3 HC 79.997
6 5 7 C3 Car Car 119.998
5 7 9 Car Car Car 119.998
5 7 16 Car Car HC 120.000
8 5 7 Car Car Car 120.001
5 7 9 Car Car Car 119.998
5 7 16 Car Car HC 120.000
6 5 8 C3 Car Car 120.001
5 8 10 Car Car Car 120.001
5 8 17 Car Car HC 119.998
7 5 8 Car Car Car 120.001
5 8 10 Car Car Car 120.001
5 8 17 Car Car HC 119.998
15 6 14 HC C3 HC 79.999
14 6 15 HC C3 HC 79.999
16 7 9 HC Car Car 120.002
7 9 11 Car Car Car 119.998
7 9 18 Car Car HC 120.002
9 7 16 Car Car HC 120.002
17 8 10 HC Car Car 120.002
8 10 11 Car Car Car 120.001
8 10 19 Car Car HC 120.002
10 8 17 Car Car HC 120.002
18 9 11 HC Car Car 120.000
9 11 20 Car Car HC 119.998
11 9 18 Car Car HC 120.000
19 10 11 HC Car Car 119.998
10 11 20 Car Car HC 120.001
11 10 19 Car Car HC 119.998
22 13 21 HC C3 HC 79.999
21 13 22 HC C3 HC 79.999
TORSION ANGLES
12 2 6 5 179.974
12 2 6 14 0.026
12 2 6 15 0.026
6 2 12 3 0.026
6 2 12 13 179.974
23 4 13 12 179.974
23 4 13 21 0.026
23 4 13 22 0.026
24 4 13 12 0.026
24 4 13 21 179.974
24 4 13 22 179.974
7 5 6 2 179.974
7 5 6 14 0.026
7 5 6 15 0.026
8 5 6 2 0.026
8 5 6 14 179.974
8 5 6 15 179.974
6 5 7 9 179.974
6 5 7 16 0.026
8 5 7 9 0.026
8 5 7 16 179.974
6 5 8 10 179.974
6 5 8 17 0.026
7 5 8 10 0.026
7 5 8 17 179.974
5 7 9 11 0.026
5 7 9 18 179.974
16 7 9 11 179.974
16 7 9 18 0.026
5 8 10 11 0.026
5 8 10 19 179.974
17 8 10 11 179.974
17 8 10 19 0.026
7 9 11 10 0.026
7 9 11 20 179.974
18 9 11 10 179.974
18 9 11 20 0.026
8 10 11 9 0.026
8 10 11 20 179.974
19 10 11 9 179.974
19 10 11 20 0.026
2 12 13 4 179.974
2 12 13 21 0.026
2 12 13 22 0.026
3 12 13 4 0.026
3 12 13 21 179.974
3 12 13 22 179.974
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