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4,4'-Azobis(4-Cyano Valeric Acid) |
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ID: API-9314 CAS:2638-94-0 Supplier:APIchem SMILES:OC(=O)CCC(/N=N/C(CCC(=O)O)(C)C#N)(C)C#N ChemMol.com FORMULA: C12H16N4O4
MASS: 280.2798
EXACT MASS: 280.1171550
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 N 6
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O 1 0.0000
O 2 9.5394 0.0000
O 3 1.7320 8.8882 0.0000
O 4 8.8881 1.7321 8.5440 0.0000
N 5 4.3589 5.1962 4.0000 4.5826 0.0000
N 6 5.1961 4.3590 4.5826 4.0000 1.0000 0.0000
N 7 3.0119 7.1689 3.6055 6.2019 2.2360 3.2348
N 8 7.1689 3.0119 6.2020 3.6055 3.2348 2.2361
C 9 6.0828 3.4641 5.5678 2.9999 1.7321 1.0001
C 10 3.4641 6.0828 3.0000 5.5677 1.0000 1.7320
C 11 2.6458 7.0000 2.0000 6.5574 2.0000 2.6457
C 12 7.0000 2.6458 6.5575 2.0000 2.6458 2.0000
C 13 1.7320 7.8103 1.7320 7.2111 2.6458 3.4641
C 14 7.8102 1.7321 7.2111 1.7320 3.4641 2.6458
C 15 4.0576 5.7275 3.1623 5.5016 1.4142 1.5059
C 16 5.7275 4.0576 5.5017 3.1622 1.5060 1.4142
C 17 6.5724 3.0880 5.8080 3.1622 2.3942 1.4143
C 18 3.0880 6.5724 3.1623 5.8079 1.4142 2.3941
C 19 8.7177 1.0001 8.1853 1.0000 4.3589 3.6055
C 20 1.0000 8.7178 1.0000 8.1853 3.6055 4.3589
H 21 2.4059 7.4738 1.4331 7.1128 2.5913 3.1512
H 22 3.1512 6.6942 2.1943 6.3974 1.9884 2.4059
H 23 7.4737 2.4060 7.1128 1.4331 3.1512 2.5913
H 24 6.6942 3.1512 6.3975 2.1942 2.4060 1.9885
H 25 7.3957 2.1829 6.7054 2.3450 3.1022 2.1997
H 26 8.1927 1.4156 7.4837 2.0295 3.8917 2.9967
H 27 2.1829 7.3957 2.3451 6.7053 2.1996 3.1021
H 28 1.4155 8.1928 2.0295 7.4837 2.9967 3.8917
H 29 6.3252 3.6234 6.1215 2.5815 2.1242 1.9038
H 30 5.5863 4.4985 5.5515 3.4094 1.6789 1.9038
H 31 5.1350 4.5353 4.8818 3.7556 0.8901 1.0697
H 32 3.6234 6.3252 2.5816 6.1214 1.9037 2.1241
H 33 4.4985 5.5863 3.4095 5.5514 1.9038 1.6788
H 34 4.5352 5.1351 3.7556 4.8818 1.0697 0.8901
H 35 0.6201 10.0958 1.8397 9.4829 4.9340 5.7415
H 36 10.0957 0.6200 9.4829 1.8397 5.7415 4.9340
N 7 N 8 C 9 C 10 C 11 C 12
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N 7 0.0000
N 8 5.4706 0.0000
C 9 3.8032 2.0000 0.0000
C 10 2.0000 3.8032 2.6458 0.0000
C 11 2.2360 4.5237 3.6055 1.0000 0.0000
C 12 4.5237 2.2360 1.0000 3.6055 4.5826 0.0000
C 13 1.8804 5.4707 4.3590 1.7321 1.0001 5.2915
C 14 5.4706 1.8803 1.7320 4.3589 5.2915 1.0000
C 15 2.9999 3.1196 2.5036 1.0000 1.4142 3.5025
C 16 3.1196 2.9999 1.0000 2.5036 3.5025 1.4142
C 17 4.6039 1.0000 1.0000 3.1196 3.9664 1.4142
C 18 1.0000 4.6039 3.1196 1.0000 1.4142 3.9664
C 19 6.2392 2.7451 2.6457 5.2915 6.2449 1.7320
C 20 2.7451 6.2393 5.2915 2.6458 1.7321 6.2450
H 21 2.7199 4.8695 4.1347 1.5968 0.6201 5.1246
H 22 2.7589 4.0737 3.4020 1.0813 0.6200 4.3998
H 23 4.8694 2.7199 1.5967 4.1346 5.1245 0.6200
H 24 4.0737 2.7589 1.0813 3.4020 4.3998 0.6200
H 25 5.2186 1.3006 1.4155 3.9317 4.8263 1.0812
H 26 5.9775 1.6907 2.1828 4.7287 5.6192 1.5967
H 27 1.3006 5.2186 3.9317 1.4155 1.0812 4.8263
H 28 1.6907 5.9776 4.7288 2.1829 1.5968 5.6193
H 29 3.6354 3.0633 1.1766 3.1229 4.1221 1.0698
H 30 2.7933 3.6200 1.6200 2.6113 3.5803 1.9038
H 31 2.6488 3.0634 1.1766 1.8847 2.8830 1.9038
H 32 3.0633 3.6354 3.1229 1.1766 1.0698 4.1221
H 33 3.6200 2.7933 2.6113 1.6200 1.9038 3.5803
H 34 3.0633 2.6489 1.8848 1.1766 1.9037 2.8831
H 35 3.6299 7.6549 6.6487 4.0131 3.1409 7.5793
H 36 7.6548 3.6298 4.0130 6.6486 7.5792 3.1408
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 6.0828 0.0000
C 15 2.3942 4.0664 0.0000
C 16 4.0665 2.3941 2.7451 0.0000
C 17 4.8440 1.5059 2.6458 2.0000 0.0000
C 18 1.5060 4.8439 2.0000 2.6458 3.8032 0.0000
C 19 7.0000 1.0000 5.0532 3.1195 2.5035 5.6977
C 20 1.0000 7.0000 3.1196 5.0533 5.6978 2.5036
H 21 1.0813 5.7859 1.7680 4.0973 4.4050 1.9935
H 22 1.5968 5.0192 0.9736 3.4731 3.6172 1.8413
H 23 5.7859 1.0813 4.0972 1.7679 1.9934 4.4049
H 24 5.0193 1.5967 3.4731 0.9736 1.8413 3.6172
H 25 5.6638 0.6199 3.5454 2.2715 0.9207 4.5107
H 26 6.4607 0.6199 4.3215 2.9525 1.6767 5.2958
H 27 0.6200 5.6637 2.2715 3.5454 4.5107 0.9207
H 28 0.6199 6.4607 2.9526 4.3216 5.2959 1.6768
H 29 4.6777 2.0631 3.3196 0.6200 2.0939 3.2380
H 30 4.0017 2.9035 3.0539 0.6201 2.6200 2.5121
H 31 3.4584 2.8243 2.1955 0.6201 2.0939 2.0698
H 32 2.0632 4.6776 0.6200 3.3196 3.2380 2.0939
H 33 2.9036 4.0016 0.6201 3.0539 2.5121 2.6200
H 34 2.8243 3.4584 0.6200 2.1955 2.0699 2.0938
H 35 2.2901 8.3705 4.5353 6.3253 7.0994 3.6933
H 36 8.3705 2.2901 6.3252 4.5352 3.6932 7.0993
C 19 C 20 H 21 H 22 H 23 H 24
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C 19 0.0000
C 20 7.9372 0.0000
H 21 6.7558 1.4156 0.0000
H 22 5.9981 2.1829 0.7971 0.0000
H 23 1.4156 6.7558 5.6825 4.9752 0.0000
H 24 2.1828 5.9982 4.9753 4.2995 0.7970 0.0000
H 25 1.5967 6.5508 5.2916 4.5114 1.4515 1.6888
H 26 1.0812 7.3455 6.0761 5.2915 1.6888 2.2063
H 27 6.5507 1.5968 1.4515 1.6888 5.2915 4.5114
H 28 7.3455 1.0812 1.6888 2.2064 6.0761 5.2916
H 29 2.6488 5.6675 4.7154 4.0808 1.2439 0.4752
H 30 3.5256 5.0013 4.1955 3.6566 2.1182 1.3473
H 31 3.6354 4.4407 3.4799 2.8706 2.3393 1.5618
H 32 5.6674 2.6489 1.2440 0.4752 4.7153 4.0808
H 33 5.0012 3.5257 2.1183 1.3473 4.1954 3.6566
H 34 4.4407 3.6354 2.3393 1.5617 3.4799 2.8706
H 35 9.2900 1.4158 2.8161 3.5956 8.0637 7.2887
H 36 1.4158 9.2900 8.0637 7.2886 2.8161 3.5955
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.7970 0.0000
H 27 5.2843 6.0788 0.0000
H 28 6.0789 6.8739 0.7971 0.0000
H 29 2.0992 2.6662 4.1463 4.9146 0.0000
H 30 2.8498 3.4890 3.4328 4.1708 0.8768 0.0000
H 31 2.5850 3.3310 2.9524 3.7372 1.2400 0.8769
H 32 4.1463 4.9145 2.0992 2.6663 3.9081 3.5792
H 33 3.4328 4.1707 2.8498 3.4891 3.5792 3.4477
H 34 2.9525 3.7372 2.5849 3.3310 2.7451 2.5712
H 35 7.9398 8.7361 2.7807 2.0285 6.9269 6.1978
H 36 2.7806 2.0285 7.9397 8.7361 4.0576 4.9336
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 2.7451 0.0000
H 33 2.5712 0.8768 0.0000
H 34 1.6951 1.2399 0.8769 0.0000
H 35 5.7275 4.0577 4.9337 5.0440 0.0000
H 36 5.0440 6.9268 6.1977 5.7275 10.6592 0.0000
ATOMIC CHARGES
O 1 -0.4806095444
O 2 -0.4806095444
O 3 -0.2510200167
O 4 -0.2510200167
N 5 -0.1694245698
N 6 -0.1694245698
N 7 -0.1939754233
N 8 -0.1939754233
C 9 0.1649965925
C 10 0.1649965925
C 11 -0.0029363134
C 12 -0.0029363134
C 13 0.0479737750
C 14 0.0479737750
C 15 -0.0247519657
C 16 -0.0247519657
C 17 0.0942566431
C 18 0.0942566431
C 19 0.3048028048
C 20 0.3048028048
H 21 0.0304315823
H 22 0.0304315823
H 23 0.0304315823
H 24 0.0304315823
H 25 0.0378496628
H 26 0.0378496628
H 27 0.0378496628
H 28 0.0378496628
H 29 0.0263581242
H 30 0.0263581242
H 31 0.0263581242
H 32 0.0263581242
H 33 0.0263581242
H 34 0.0263581242
H 35 0.2950511549
H 36 0.2950511549
BOND ANGLES
35 1 20 HO O3 C2 120.002
20 1 35 C2 O3 HO 120.002
36 2 19 HO O3 C2 120.000
19 2 36 C2 O3 HO 120.000
10 5 6 C3 N2 N2 119.999
5 6 9 N2 N2 C3 120.001
6 5 10 N2 N2 C3 119.999
5 10 11 N2 C3 C3 179.974
5 10 15 N2 C3 C3 90.000
5 10 18 N2 C3 C1 90.000
16 9 12 C3 C3 C3 90.000
9 12 14 C3 C3 C3 119.999
9 12 23 C3 C3 HC 159.996
9 12 24 C3 C3 HC 80.006
17 9 12 C1 C3 C3 90.000
9 12 14 C3 C3 C3 119.999
9 12 23 C3 C3 HC 159.996
9 12 24 C3 C3 HC 80.006
12 9 16 C3 C3 C3 90.000
9 16 29 C3 C3 HC 90.001
9 16 30 C3 C3 HC 179.974
9 16 31 C3 C3 HC 90.004
17 9 16 C1 C3 C3 179.974
9 16 29 C3 C3 HC 90.001
9 16 30 C3 C3 HC 179.974
9 16 31 C3 C3 HC 90.004
12 9 17 C3 C3 C1 90.000
16 9 17 C3 C3 C1 179.974
15 10 11 C3 C3 C3 90.000
10 11 13 C3 C3 C3 120.001
10 11 21 C3 C3 HC 160.003
10 11 22 C3 C3 HC 80.006
18 10 11 C1 C3 C3 90.000
10 11 13 C3 C3 C3 120.001
10 11 21 C3 C3 HC 160.003
10 11 22 C3 C3 HC 80.006
11 10 15 C3 C3 C3 90.000
10 15 32 C3 C3 HC 90.001
10 15 33 C3 C3 HC 179.974
10 15 34 C3 C3 HC 89.999
18 10 15 C1 C3 C3 179.974
10 15 32 C3 C3 HC 90.001
10 15 33 C3 C3 HC 179.974
10 15 34 C3 C3 HC 89.999
11 10 18 C3 C3 C1 90.000
15 10 18 C3 C3 C1 179.974
21 11 13 HC C3 C3 79.996
11 13 20 C3 C3 C2 120.001
11 13 27 C3 C3 HC 79.990
11 13 28 C3 C3 HC 159.999
22 11 13 HC C3 C3 159.993
11 13 20 C3 C3 C2 120.001
11 13 27 C3 C3 HC 79.990
11 13 28 C3 C3 HC 159.999
13 11 21 C3 C3 HC 79.996
22 11 21 HC C3 HC 79.997
13 11 22 C3 C3 HC 159.993
21 11 22 HC C3 HC 79.997
23 12 14 HC C3 C3 80.006
12 14 19 C3 C3 C2 119.999
12 14 25 C3 C3 HC 80.000
12 14 26 C3 C3 HC 160.002
24 12 14 HC C3 C3 159.996
12 14 19 C3 C3 C2 119.999
12 14 25 C3 C3 HC 80.000
12 14 26 C3 C3 HC 160.002
14 12 23 C3 C3 HC 80.006
24 12 23 HC C3 HC 79.990
14 12 24 C3 C3 HC 159.996
23 12 24 HC C3 HC 79.990
27 13 20 HC C3 C2 160.009
28 13 20 HC C3 C2 80.000
20 13 27 C2 C3 HC 160.009
28 13 27 HC C3 HC 80.009
20 13 28 C2 C3 HC 80.000
27 13 28 HC C3 HC 80.009
25 14 19 HC C3 C2 160.002
26 14 19 HC C3 C2 80.000
19 14 25 C2 C3 HC 160.002
26 14 25 HC C3 HC 80.002
19 14 26 C2 C3 HC 80.000
25 14 26 HC C3 HC 80.002
33 15 32 HC C3 HC 89.995
34 15 32 HC C3 HC 179.974
32 15 33 HC C3 HC 89.995
34 15 33 HC C3 HC 90.005
32 15 34 HC C3 HC 179.974
33 15 34 HC C3 HC 90.005
30 16 29 HC C3 HC 89.995
31 16 29 HC C3 HC 179.974
29 16 30 HC C3 HC 89.995
31 16 30 HC C3 HC 90.000
29 16 31 HC C3 HC 179.974
30 16 31 HC C3 HC 90.000
TORSION ANGLES
35 1 20 3 0.026
35 1 20 13 179.974
36 2 19 4 0.026
36 2 19 14 179.974
10 5 6 9 179.974
6 5 10 11 180.000
6 5 10 15 0.026
6 5 10 18 179.974
5 6 9 12 0.026
5 6 9 16 0.026
5 6 9 17 179.974
6 9 12 14 179.974
6 9 12 23 0.026
6 9 12 24 0.026
16 9 12 14 179.974
16 9 12 23 0.026
16 9 12 24 0.026
17 9 12 14 0.026
17 9 12 23 179.974
17 9 12 24 179.974
6 9 16 29 179.974
6 9 16 30 179.974
6 9 16 31 0.026
12 9 16 29 0.026
12 9 16 30 0.026
12 9 16 31 179.974
17 9 16 29 0.026
17 9 16 30 0.026
17 9 16 31 179.974
6 9 17 8 180.000
12 9 17 8 180.000
16 9 17 8 180.000
5 10 11 13 180.000
5 10 11 21 180.000
5 10 11 22 180.000
15 10 11 13 179.974
15 10 11 21 0.026
15 10 11 22 0.026
18 10 11 13 0.026
18 10 11 21 179.974
18 10 11 22 179.974
5 10 15 32 179.974
5 10 15 33 179.974
5 10 15 34 0.026
11 10 15 32 0.026
11 10 15 33 0.026
11 10 15 34 179.974
18 10 15 32 0.026
18 10 15 33 0.026
18 10 15 34 179.974
5 10 18 7 180.000
11 10 18 7 180.000
15 10 18 7 180.000
10 11 13 20 179.974
10 11 13 27 0.026
10 11 13 28 0.026
21 11 13 20 0.026
21 11 13 27 179.974
21 11 13 28 179.974
22 11 13 20 0.026
22 11 13 27 179.974
22 11 13 28 179.974
9 12 14 19 179.974
9 12 14 25 0.026
9 12 14 26 0.026
23 12 14 19 0.026
23 12 14 25 179.974
23 12 14 26 179.974
24 12 14 19 0.026
24 12 14 25 179.974
24 12 14 26 179.974
11 13 20 1 179.974
11 13 20 3 0.026
27 13 20 1 0.026
27 13 20 3 179.974
28 13 20 1 0.026
28 13 20 3 179.974
12 14 19 2 179.974
12 14 19 4 0.026
25 14 19 2 0.026
25 14 19 4 179.974
26 14 19 2 0.026
26 14 19 4 179.974
CHIRAL ATOMS
C 9 is chiral: counterclockwise
C 10 is chiral: counterclockwise
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