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4-Amino-3-phenylbutyric acid hydrochloride |
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ID: API-43301 CAS:1078-21-3 Supplier:APIchem SMILES:OC(=O)CC(c1ccccc1)CN ChemMol.com FORMULA: C10H13NO2
MASS: 179.2157
EXACT MASS: 179.0946287
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
N 3 4.0000 2.6458 0.0000
C 4 2.6457 2.0000 1.7321 0.0000
C 5 3.4641 3.0000 2.0000 1.0000 0.0000
C 6 1.7320 1.7320 2.6458 1.0000 1.7320 0.0000
C 7 2.9999 1.7320 1.0001 1.0000 1.7320 1.7320
C 8 4.3589 3.6055 1.7321 1.7320 1.0000 2.6457
C 9 3.6055 3.6055 3.0000 1.7320 1.0000 2.0000
C 10 1.0000 1.0000 3.0000 1.7320 2.6457 1.0000
C 11 5.1961 4.5826 2.6458 2.6457 1.7320 3.4641
C 12 4.5826 4.5826 3.6056 2.6457 1.7320 3.0000
C 13 5.2915 5.0000 3.4641 3.0000 2.0000 3.6055
H 14 2.2145 1.3800 1.8397 0.6200 1.6200 0.8743
H 15 2.1828 2.3451 2.8114 1.0813 1.4156 0.6200
H 16 1.4155 2.0295 3.2657 1.5968 2.1829 0.6200
H 17 2.4266 1.1266 1.5968 1.0813 2.0296 1.4156
H 18 3.1671 1.6278 1.0813 1.5968 2.3452 2.1829
H 19 4.4726 3.4849 1.2347 1.8397 1.4158 2.8292
H 20 3.2069 3.4849 3.3533 1.8397 1.4158 1.7733
H 21 4.3433 2.8292 0.6200 2.2901 2.6200 3.1408
H 22 4.3433 3.1408 0.6200 1.8397 1.7733 2.8292
H 23 5.7415 5.0104 2.8292 3.1408 2.2901 4.0130
H 24 4.8212 5.0104 4.2101 3.1408 2.2901 3.3533
H 25 5.8808 5.6200 4.0131 3.6200 2.6200 4.2100
H 26 0.6200 1.8396 4.3433 3.1407 4.0130 2.2901
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 2.6457 1.7320 0.0000
C 10 2.0000 3.4641 3.0000 0.0000
C 11 3.0000 1.0000 2.0000 4.3589 0.0000
C 12 3.4641 2.0000 1.0000 4.0000 1.7320 0.0000
C 13 3.6055 1.7320 1.7320 4.5826 1.0000 1.0000
H 14 0.8743 2.2901 2.2901 1.2346 3.2380 3.2380
H 15 2.0295 2.4059 1.4332 1.5967 3.1022 2.4267
H 16 2.3451 3.1512 2.1944 1.0812 3.8917 3.1671
H 17 0.6200 2.5069 2.8114 1.4331 3.4978 3.7221
H 18 0.6201 2.5069 3.2657 2.1943 3.4978 4.0762
H 19 1.7733 0.6201 2.2901 3.5192 1.4158 2.6200
H 20 2.8292 2.2901 0.6201 2.7431 2.6200 1.4158
H 21 1.4158 2.2901 3.6200 3.3533 3.1408 4.2100
H 22 1.4158 1.2347 2.7431 3.3533 2.0699 3.2069
H 23 3.3533 1.4158 2.6200 4.8708 0.6201 2.2901
H 24 4.0130 2.6200 1.4158 4.3433 2.2901 0.6201
H 25 4.2100 2.2901 2.2901 5.1927 1.4158 1.4158
H 26 3.3532 4.8707 4.2100 1.4158 5.7414 5.1927
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.6200 0.0000
H 15 3.1102 1.2868 0.0000
H 16 3.8982 1.4767 0.7971 0.0000
H 17 4.0024 0.5870 1.8728 1.9785 0.0000
H 18 4.1713 1.3135 2.5704 2.7657 0.7971 0.0000
H 19 2.2901 2.2901 2.7170 3.3947 2.3585 2.1694
H 20 2.2901 2.2901 1.1541 1.7992 2.8611 3.4356
H 21 4.0130 2.2901 3.3700 3.7574 1.9203 1.2046
H 22 2.9436 2.1302 2.8611 3.4355 2.0355 1.6621
H 23 1.4158 3.7058 3.6871 4.4691 3.8989 3.7875
H 24 1.4158 3.7058 2.7467 3.4185 4.2220 4.6306
H 25 0.6200 4.2400 3.6980 4.4781 4.6187 4.7658
H 26 5.8808 2.6457 2.7806 2.0284 2.7466 3.4184
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.8060 0.0000
H 21 1.7320 3.9666 0.0000
H 22 0.6582 3.1865 1.0739 0.0000
H 23 1.6200 3.2401 3.2380 2.2146 0.0000
H 24 3.2401 1.6200 4.8185 3.8243 2.8060 0.0000
H 25 2.8059 2.8059 4.5380 3.4641 1.6200 1.6200
H 26 4.9340 3.8242 4.6200 4.7432 6.2700 5.4400
H 25 H 26
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H 25 0.0000
H 26 6.4759 0.0000
ATOMIC CHARGES
O 1 -0.4805968014
O 2 -0.2509994417
N 3 -0.3293943558
C 4 0.0064912012
C 5 -0.0425601346
C 6 0.0527133145
C 7 0.0004204214
C 8 -0.0582534246
C 9 -0.0582534246
C 10 0.3053179292
C 11 -0.0614919284
C 12 -0.0614919284
C 13 -0.0617414798
H 14 0.0366291587
H 15 0.0383798836
H 16 0.0383798836
H 17 0.0427821218
H 18 0.0427821218
H 19 0.0620382721
H 20 0.0620382721
H 21 0.1182337371
H 22 0.1182337371
H 23 0.0617665582
H 24 0.0617665582
H 25 0.0617583564
H 26 0.2950513923
BOND ANGLES
26 1 10 HO O3 C2 120.001
10 1 26 C2 O3 HO 120.001
21 3 7 HC N3 C3 120.000
3 7 17 N3 C3 HC 159.993
3 7 18 N3 C3 HC 79.996
22 3 7 HC N3 C3 119.998
3 7 17 N3 C3 HC 159.993
3 7 18 N3 C3 HC 79.996
7 3 21 C3 N3 HC 120.000
22 3 21 HC N3 HC 120.002
7 3 22 C3 N3 HC 119.998
21 3 22 HC N3 HC 120.002
6 4 5 C3 C3 Car 120.001
4 5 8 C3 Car Car 120.001
4 5 9 C3 Car Car 120.001
7 4 5 C3 C3 Car 120.001
4 5 8 C3 Car Car 120.001
4 5 9 C3 Car Car 120.001
14 4 5 HC C3 Car 179.974
4 5 8 C3 Car Car 120.001
4 5 9 C3 Car Car 120.001
5 4 6 Car C3 C3 120.001
4 6 10 C3 C3 C2 120.001
4 6 15 C3 C3 HC 80.004
4 6 16 C3 C3 HC 160.002
7 4 6 C3 C3 C3 119.999
4 6 10 C3 C3 C2 120.001
4 6 15 C3 C3 HC 80.004
4 6 16 C3 C3 HC 160.002
14 4 6 HC C3 C3 59.999
4 6 10 C3 C3 C2 120.001
4 6 15 C3 C3 HC 80.004
4 6 16 C3 C3 HC 160.002
5 4 7 Car C3 C3 120.001
4 7 17 C3 C3 HC 80.006
4 7 18 C3 C3 HC 160.003
6 4 7 C3 C3 C3 119.999
4 7 17 C3 C3 HC 80.006
4 7 18 C3 C3 HC 160.003
14 4 7 HC C3 C3 59.999
4 7 17 C3 C3 HC 80.006
4 7 18 C3 C3 HC 160.003
5 4 14 Car C3 HC 179.974
6 4 14 C3 C3 HC 59.999
7 4 14 C3 C3 HC 59.999
9 5 8 Car Car Car 119.999
5 8 11 Car Car Car 120.001
5 8 19 Car Car HC 120.002
8 5 9 Car Car Car 119.999
5 9 12 Car Car Car 120.001
5 9 20 Car Car HC 120.002
15 6 10 HC C3 C2 159.996
16 6 10 HC C3 C2 79.997
10 6 15 C2 C3 HC 159.996
16 6 15 HC C3 HC 79.999
10 6 16 C2 C3 HC 79.997
15 6 16 HC C3 HC 79.999
18 7 17 HC C3 HC 79.997
17 7 18 HC C3 HC 79.997
19 8 11 HC Car Car 119.997
8 11 13 Car Car Car 120.001
8 11 23 Car Car HC 119.997
11 8 19 Car Car HC 119.997
20 9 12 HC Car Car 119.997
9 12 13 Car Car Car 120.001
9 12 24 Car Car HC 119.997
12 9 20 Car Car HC 119.997
23 11 13 HC Car Car 120.002
11 13 25 Car Car HC 120.001
13 11 23 Car Car HC 120.002
24 12 13 HC Car Car 120.002
12 13 25 Car Car HC 120.001
13 12 24 Car Car HC 120.002
TORSION ANGLES
26 1 10 2 0.026
26 1 10 6 179.974
21 3 7 4 179.974
21 3 7 17 0.026
21 3 7 18 0.026
22 3 7 4 0.026
22 3 7 17 179.974
22 3 7 18 179.974
6 4 5 8 179.974
6 4 5 9 0.026
7 4 5 8 0.026
7 4 5 9 179.974
14 4 5 8 180.000
14 4 5 9 180.000
5 4 6 10 179.974
5 4 6 15 0.026
5 4 6 16 0.026
7 4 6 10 0.026
7 4 6 15 179.974
7 4 6 16 179.974
14 4 6 10 0.026
14 4 6 15 179.974
14 4 6 16 179.974
5 4 7 3 0.026
5 4 7 17 179.974
5 4 7 18 179.974
6 4 7 3 179.974
6 4 7 17 0.026
6 4 7 18 0.026
14 4 7 3 179.974
14 4 7 17 0.026
14 4 7 18 0.026
4 5 8 11 179.974
4 5 8 19 0.026
9 5 8 11 0.026
9 5 8 19 179.974
4 5 9 12 179.974
4 5 9 20 0.026
8 5 9 12 0.026
8 5 9 20 179.974
4 6 10 1 179.974
4 6 10 2 0.026
15 6 10 1 0.026
15 6 10 2 179.974
16 6 10 1 0.026
16 6 10 2 179.974
5 8 11 13 0.026
5 8 11 23 179.974
19 8 11 13 179.974
19 8 11 23 0.026
5 9 12 13 0.026
5 9 12 24 179.974
20 9 12 13 179.974
20 9 12 24 0.026
8 11 13 12 0.026
8 11 13 25 179.974
23 11 13 12 179.974
23 11 13 25 0.026
9 12 13 11 0.026
9 12 13 25 179.974
24 12 13 11 179.974
24 12 13 25 0.026
CHIRAL ATOMS
C 4 is chiral: counterclockwise
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