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Imazapic-ammonium |
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ID: API-28746 CAS:104098-49-9 Supplier:APIchem SMILES:O=C1NC(=NC1(C(C)C)C)c1nc(ccc1C(=O)O)C.N ChemMol.com FORMULA: C14H20N4O3
MASS: 292.3336
EXACT MASS: 292.1535405
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 N 5 N 6
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O 1 0.0000
O 2 5.3284 0.0000
O 3 3.6694 1.7320 0.0000
N 4 2.5876 2.7495 1.0944 0.0000
N 5 1.7820 3.9959 2.6082 1.6180 0.0000
N 6 3.8543 3.4641 3.0000 2.6767 2.0886 0.0000
N 7 7.1134 3.4807 3.9421 4.8842 6.4969 6.7388
C 8 1.7821 3.6927 1.9713 0.9999 1.6180 3.3317
C 9 1.5992 4.5513 2.8220 1.9753 2.3494 4.2636
C 10 1.0001 4.3396 2.7111 1.6180 0.9999 3.0608
C 11 2.5877 3.5389 1.8691 1.4143 2.5876 4.0715
C 12 2.5492 4.7031 3.0608 2.5135 3.2769 5.0579
C 13 0.9992 5.4209 3.6927 2.7181 2.4907 4.5663
C 14 2.5877 3.0000 1.7321 1.0000 1.0000 1.7320
C 15 3.5202 2.6458 2.0000 1.7820 1.7820 1.0000
C 16 4.3155 1.7321 1.7321 2.0886 2.6767 1.7320
C 17 5.2268 2.0000 2.6458 3.0883 3.5129 2.0000
C 18 4.8530 3.6055 3.6056 3.5129 3.0883 1.0000
C 19 5.4574 3.0000 3.4641 3.6779 3.6779 1.7320
C 20 4.3772 1.0000 1.0000 1.8366 2.9964 2.6458
C 21 5.3866 4.5826 4.5826 4.3965 3.7046 1.7320
H 22 1.7829 5.1094 3.3906 2.5895 2.8851 4.8549
H 23 2.3490 4.1588 2.4829 1.9038 2.7749 4.4746
H 24 3.1437 3.5830 2.0626 1.9037 3.1981 4.5800
H 25 2.9399 2.9190 1.2614 1.0698 2.5417 3.7284
H 26 2.4705 5.3049 3.6392 2.9982 3.5223 5.4275
H 27 3.1538 4.8984 3.3532 2.9698 3.8702 5.5837
H 28 2.7681 4.1068 2.5025 2.1013 3.1367 4.7410
H 29 0.4397 5.1706 3.4725 2.4226 1.9187 4.0064
H 30 1.0178 5.9806 4.2612 3.2486 2.7626 4.8489
H 31 1.6039 5.7278 3.9980 3.1107 3.0814 5.1400
H 32 1.9763 4.4238 3.1558 2.2160 0.6200 1.9696
H 33 5.7278 1.7732 2.8292 3.4493 4.0544 2.6200
H 34 6.0662 3.3533 4.0131 4.2849 4.2849 2.2901
H 35 5.8943 4.5067 4.7390 4.6894 4.1700 2.1114
H 36 5.7799 5.1928 5.1928 4.9666 4.1623 2.2901
H 37 4.9047 4.7390 4.5067 4.1757 3.2906 1.5200
H 38 5.5090 0.6200 1.8396 2.9276 4.3262 4.0130
H 39 6.5079 3.1954 3.4316 4.3284 5.9458 6.3077
H 40 7.5413 4.1003 4.4987 5.4018 7.0194 7.3368
H 41 7.3302 3.2365 3.9699 4.9804 6.5695 6.6160
N 7 C 8 C 9 C 10 C 11 C 12
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N 7 0.0000
C 8 5.3597 0.0000
C 9 5.7042 1.0000 0.0000
C 10 6.3301 1.0000 1.4142 0.0000
C 11 4.5560 1.0001 1.1756 1.9754 0.0000
C 12 5.1948 1.7320 1.0000 2.3942 1.1939 0.0000
C 13 6.7009 1.7320 1.0000 1.5060 2.1726 1.7320
C 14 5.6736 1.6180 2.5876 1.6180 2.3496 3.3317
C 15 5.7840 2.5876 3.5739 2.5876 3.1963 4.2636
C 16 5.0758 3.0608 4.0553 3.3317 3.3986 4.5663
C 17 5.4799 4.0553 5.0521 4.2636 4.3871 5.5613
C 18 7.0482 4.2636 5.2207 4.0553 4.9268 5.9716
C 19 6.4797 4.5663 5.5613 4.5663 5.0604 6.1914
C 20 4.0995 2.8220 3.7472 3.3805 2.8617 4.0554
C 21 8.0395 5.0579 5.9716 4.7030 5.7995 6.7871
H 22 5.9921 1.6200 0.6200 1.9038 1.6196 0.8743
H 23 4.9781 1.1766 0.7662 1.9757 0.6200 0.6107
H 24 4.1014 1.6200 1.6196 2.5895 0.6199 1.2058
H 25 4.1835 1.1766 1.7163 2.1610 0.6200 1.8020
H 26 5.7586 2.1115 1.1766 2.5633 1.7725 0.6201
H 27 4.9545 2.2901 1.6200 3.0084 1.5675 0.6201
H 28 4.6454 1.5200 1.1766 2.3796 0.6916 0.6200
H 29 6.7756 1.5200 1.1766 0.9790 2.2254 2.1114
H 30 7.3192 2.2900 1.6199 1.8543 2.7918 2.2900
H 31 6.6831 2.1115 1.1766 2.0848 2.2928 1.5200
H 32 7.0756 2.2160 2.8628 1.4537 3.1982 3.8245
H 33 5.1851 4.4416 5.4245 4.7469 4.6581 5.8489
H 34 6.8012 5.1830 6.1791 5.1830 5.6572 6.7975
H 35 7.9870 5.4274 6.3725 5.1588 6.1033 7.1423
H 36 8.6552 5.5837 6.4712 5.1614 6.3595 7.3158
H 37 8.1391 4.7410 5.6108 4.2887 5.5486 6.4719
H 38 2.8612 3.7934 4.5659 4.5453 3.4734 4.5839
H 39 0.6201 4.7628 5.0868 5.7406 3.9427 4.5765
H 40 0.6200 5.8131 6.0815 6.7978 4.9609 5.4948
H 41 0.6200 5.5546 5.9921 6.4960 4.8237 5.5654
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.0608 0.0000
C 15 4.0553 1.0000 0.0000
C 16 4.7030 1.7320 1.0000 0.0000
C 17 5.6742 2.6457 1.7320 1.0000 0.0000
C 18 5.5613 2.6457 1.7320 2.0000 1.7320 0.0000
C 19 6.0499 3.0000 2.0000 1.7320 1.0000 1.0000
C 20 4.5513 2.0000 1.7321 1.0001 1.7321 3.0000
C 21 6.1914 3.4641 2.6457 2.9999 2.6457 1.0000
H 22 0.8743 3.1981 4.1887 4.6732 5.6706 5.8213
H 23 1.7332 2.7437 3.6610 3.9571 4.9532 5.3756
H 24 2.6060 2.8851 3.6609 3.7292 4.6889 5.3903
H 25 2.6843 2.0692 2.7925 2.8655 3.8376 4.5186
H 26 1.5200 3.7285 4.6961 5.0794 6.0788 6.3726
H 27 2.2901 3.8517 4.7469 4.9585 5.9400 6.4712
H 28 2.1114 3.0114 3.8823 4.0831 5.0671 5.6108
H 29 0.6200 2.5916 3.5666 4.2887 5.2342 5.0055
H 30 0.6200 3.4684 4.4415 5.1614 6.1104 5.8489
H 31 0.6201 3.5762 4.5761 5.1589 6.1454 6.1296
H 32 2.8372 1.4537 1.9763 2.9537 3.6765 2.9448
H 33 6.1105 3.1408 2.2901 1.4158 0.6201 2.2901
H 34 6.6689 3.6200 2.6200 2.2901 1.4158 1.4158
H 35 6.6600 3.8121 2.9083 3.0633 2.5120 1.1766
H 36 6.6279 4.0130 3.2380 3.6200 3.2380 1.6200
H 37 5.7515 3.1995 2.5121 3.0633 2.9082 1.1766
H 38 5.4900 3.3533 3.1408 2.2901 2.6200 4.2100
H 39 6.0827 5.1541 5.3339 4.6903 5.1851 6.6838
H 40 7.0688 6.2247 6.3744 5.6852 6.0998 7.6626
H 41 6.9921 5.6929 5.6951 4.9116 5.2105 6.8408
C 19 C 20 C 21 H 22 H 23 H 24
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C 19 0.0000
C 20 2.6458 0.0000
C 21 1.7320 4.0000 0.0000
H 22 6.1791 4.3375 6.5508 0.0000
H 23 5.5815 3.4698 6.2061 1.0474 0.0000
H 24 5.4369 3.0550 6.2951 1.9044 0.8768 0.0000
H 25 4.5641 2.2600 5.4333 2.2177 1.2400 0.8767
H 26 6.6601 4.6255 7.1424 0.6950 1.1563 1.8249
H 27 6.6279 4.3522 7.3158 1.4158 1.1156 1.3166
H 28 5.7515 3.5023 6.4719 1.3470 0.4214 0.5890
H 29 5.5433 4.2500 5.6023 1.3470 1.9366 2.7558
H 30 6.4127 5.0848 6.4027 1.4157 2.3466 3.2217
H 31 6.5760 4.9128 6.7860 0.6950 1.7396 2.5994
H 32 3.6729 3.4280 3.4125 3.3522 3.3516 3.8118
H 33 1.4158 1.8397 3.1408 6.0367 5.2495 4.8911
H 34 0.6200 3.1408 1.8396 6.7972 6.1871 6.0161
H 35 1.5200 4.0477 0.6200 6.9661 6.5486 6.5639
H 36 2.2901 4.6201 0.6201 7.0365 6.7442 6.8695
H 37 2.1114 4.0478 0.6200 6.1699 5.9090 6.0779
H 38 3.6200 1.4157 5.1927 5.0848 4.0837 3.4098
H 39 6.1824 3.6962 7.6817 5.3721 4.3587 3.4819
H 40 7.0996 4.7036 8.6551 6.3220 5.3362 4.4635
H 41 6.2037 3.9731 7.8188 6.3279 5.2937 4.4237
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 2.3907 0.0000
H 27 2.1067 0.8769 0.0000
H 28 1.2441 1.2400 0.8768 0.0000
H 29 2.6312 2.0379 2.7145 2.3520 0.0000
H 30 3.2940 1.9720 2.8059 2.7144 0.8768 0.0000
H 31 2.8735 1.1120 1.9721 2.0379 1.2400 0.8768
H 32 3.1612 4.0169 4.4293 3.7266 2.2263 2.9939
H 33 4.0753 6.3952 6.1791 5.3189 5.7043 6.5763
H 34 5.1474 7.2729 7.2240 6.3472 6.1591 7.0270
H 35 5.6908 7.5320 7.6465 6.7871 6.0847 6.9052
H 36 6.0141 7.6466 7.8578 7.0243 6.0263 6.7975
H 37 5.2369 6.7872 7.0243 6.2028 5.1495 5.9225
H 38 2.8672 5.1995 4.7030 3.9697 5.3060 6.0750
H 39 3.5862 5.1433 4.3463 4.0254 6.1650 6.7008
H 40 4.6384 6.0305 5.1947 4.9786 7.1862 7.6826
H 41 4.3911 6.1494 5.3777 4.9902 7.0165 7.6121
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 3.4515 0.0000
H 33 6.5504 4.2578 0.0000
H 34 7.1960 4.2528 1.6200 0.0000
H 35 7.2427 3.9332 2.9170 1.4244 0.0000
H 36 7.2327 3.8070 3.7059 2.2901 0.8769 0.0000
H 37 6.3571 2.9308 3.4624 2.3470 1.2399 0.8768
H 38 5.7354 4.8032 2.3715 3.9665 5.1258 5.8050
H 39 6.0631 6.5339 4.9507 6.5479 7.6703 8.3008
H 40 7.0046 7.6077 5.8033 7.4201 8.6064 9.2714
H 41 7.0226 7.1257 4.8601 6.4797 7.7218 8.4278
H 37 H 38 H 39 H 40 H 41
-------------------------------------------------------
H 37 0.0000
H 38 5.3312 0.0000
H 39 7.7430 2.5819 0.0000
H 40 8.7477 3.4807 1.0739 0.0000
H 41 7.9631 2.6326 1.0739 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.2423556591
O 2 -0.4770750592
O 3 -0.2450511137
N 4 -0.0622738941
N 5 -0.1652872518
N 6 -0.2436691977
N 7 -0.3436872067
C 8 0.2488760803
C 9 0.0117882299
C 10 0.3535253033
C 11 -0.0057585549
C 12 -0.0578525098
C 13 -0.0578525098
C 14 0.3401907629
C 15 0.1682955781
C 16 0.0920663409
C 17 -0.0437519917
C 18 0.0392381345
C 19 -0.0398390080
C 20 0.3391414530
C 21 -0.0223337729
H 22 0.0346232678
H 23 0.0280425935
H 24 0.0280425935
H 25 0.0280425935
H 26 0.0233903438
H 27 0.0233903438
H 28 0.0233903438
H 29 0.0233903438
H 30 0.0233903438
H 31 0.0233903438
H 32 0.3014865854
H 33 0.0626882233
H 34 0.0635548772
H 35 0.0292489453
H 36 0.0292489453
H 37 0.0292489453
H 38 0.2954090068
H 39 0.1145624022
H 40 0.1145624022
H 41 0.1145624022
BOND ANGLES
38 2 20 HO O3 C2 119.998
20 2 38 C2 O3 HO 119.998
14 4 8 C2 N2 C3 108.001
4 8 9 N2 C3 C3 162.000
4 8 10 N2 C3 C2 108.000
4 8 11 N2 C3 C3 90.004
8 4 14 C3 N2 C2 108.001
4 14 15 N2 C2 Car 126.001
14 5 10 C2 Nam C2 108.001
32 5 10 HC Nam C2 126.000
10 5 14 C2 Nam C2 108.001
5 14 15 Nam C2 Car 126.001
32 5 14 HC Nam C2 125.999
5 14 15 Nam C2 Car 126.001
10 5 32 C2 Nam HC 126.000
14 5 32 C2 Nam HC 125.999
18 6 15 Car Nar Car 120.001
6 15 16 Nar Car Car 119.999
15 6 18 Car Nar Car 120.001
6 18 19 Nar Car Car 120.001
6 18 21 Nar Car C3 120.001
40 7 39 HC N3 HC 120.001
41 7 39 HC N3 HC 119.997
39 7 40 HC N3 HC 120.001
41 7 40 HC N3 HC 120.002
39 7 41 HC N3 HC 119.997
40 7 41 HC N3 HC 120.002
10 8 9 C2 C3 C3 90.000
8 9 12 C3 C3 C3 120.001
8 9 13 C3 C3 C3 120.001
8 9 22 C3 C3 HC 179.974
11 8 9 C3 C3 C3 71.996
8 9 12 C3 C3 C3 120.001
8 9 13 C3 C3 C3 120.001
8 9 22 C3 C3 HC 179.974
9 8 10 C3 C3 C2 90.000
11 8 10 C3 C3 C2 161.996
9 8 11 C3 C3 C3 71.996
8 11 23 C3 C3 HC 90.001
8 11 24 C3 C3 HC 179.974
8 11 25 C3 C3 HC 89.996
10 8 11 C2 C3 C3 161.996
8 11 23 C3 C3 HC 90.001
8 11 24 C3 C3 HC 179.974
8 11 25 C3 C3 HC 89.996
13 9 12 C3 C3 C3 119.999
9 12 26 C3 C3 HC 90.004
9 12 27 C3 C3 HC 179.974
9 12 28 C3 C3 HC 90.001
22 9 12 HC C3 C3 59.999
9 12 26 C3 C3 HC 90.004
9 12 27 C3 C3 HC 179.974
9 12 28 C3 C3 HC 90.001
12 9 13 C3 C3 C3 119.999
9 13 29 C3 C3 HC 90.001
9 13 30 C3 C3 HC 179.974
9 13 31 C3 C3 HC 90.004
22 9 13 HC C3 C3 59.999
9 13 29 C3 C3 HC 90.001
9 13 30 C3 C3 HC 179.974
9 13 31 C3 C3 HC 90.004
12 9 22 C3 C3 HC 59.999
13 9 22 C3 C3 HC 59.999
24 11 23 HC C3 HC 90.009
25 11 23 HC C3 HC 179.974
23 11 24 HC C3 HC 90.009
25 11 24 HC C3 HC 89.994
23 11 25 HC C3 HC 179.974
24 11 25 HC C3 HC 89.994
27 12 26 HC C3 HC 90.000
28 12 26 HC C3 HC 179.974
26 12 27 HC C3 HC 90.000
28 12 27 HC C3 HC 89.995
26 12 28 HC C3 HC 179.974
27 12 28 HC C3 HC 89.995
30 13 29 HC C3 HC 90.000
31 13 29 HC C3 HC 179.974
29 13 30 HC C3 HC 90.000
31 13 30 HC C3 HC 89.995
29 13 31 HC C3 HC 179.974
30 13 31 HC C3 HC 89.995
20 16 17 C2 Car Car 119.998
16 17 19 Car Car Car 120.001
16 17 33 Car Car HC 119.997
17 16 20 Car Car C2 119.998
33 17 19 HC Car Car 120.002
17 19 34 Car Car HC 120.001
19 17 33 Car Car HC 120.002
21 18 19 C3 Car Car 119.999
18 19 34 Car Car HC 120.001
19 18 21 Car Car C3 119.999
18 21 35 Car C3 HC 89.999
18 21 36 Car C3 HC 179.974
18 21 37 Car C3 HC 90.001
36 21 35 HC C3 HC 90.005
37 21 35 HC C3 HC 179.974
35 21 36 HC C3 HC 90.005
37 21 36 HC C3 HC 89.995
35 21 37 HC C3 HC 179.974
36 21 37 HC C3 HC 89.995
TORSION ANGLES
38 2 20 3 0.026
38 2 20 16 179.974
14 4 8 9 179.974
14 4 8 10 0.026
14 4 8 11 179.974
8 4 14 5 0.026
8 4 14 15 179.974
14 5 10 1 179.974
14 5 10 8 0.026
32 5 10 1 0.026
32 5 10 8 179.974
10 5 14 4 0.026
10 5 14 15 179.974
32 5 14 4 179.974
32 5 14 15 0.026
18 6 15 14 179.974
18 6 15 16 0.026
15 6 18 19 0.026
15 6 18 21 179.974
4 8 9 12 0.026
4 8 9 13 179.974
4 8 9 22 180.000
10 8 9 12 179.974
10 8 9 13 0.026
10 8 9 22 180.000
11 8 9 12 0.026
11 8 9 13 179.974
11 8 9 22 180.000
4 8 10 1 179.974
4 8 10 5 0.026
9 8 10 1 0.026
9 8 10 5 179.974
11 8 10 1 0.026
11 8 10 5 179.974
4 8 11 23 179.974
4 8 11 24 0.026
4 8 11 25 0.026
9 8 11 23 0.026
9 8 11 24 179.974
9 8 11 25 179.974
10 8 11 23 0.026
10 8 11 24 179.974
10 8 11 25 179.974
8 9 12 26 179.974
8 9 12 27 0.026
8 9 12 28 0.026
13 9 12 26 0.026
13 9 12 27 179.974
13 9 12 28 179.974
22 9 12 26 0.026
22 9 12 27 179.974
22 9 12 28 179.974
8 9 13 29 0.026
8 9 13 30 179.974
8 9 13 31 179.974
12 9 13 29 179.974
12 9 13 30 0.026
12 9 13 31 0.026
22 9 13 29 179.974
22 9 13 30 0.026
22 9 13 31 0.026
4 14 15 6 179.974
4 14 15 16 0.026
5 14 15 6 0.026
5 14 15 16 179.974
6 15 16 17 0.026
6 15 16 20 179.974
14 15 16 17 179.974
14 15 16 20 0.026
15 16 17 19 0.026
15 16 17 33 179.974
20 16 17 19 179.974
20 16 17 33 0.026
15 16 20 2 179.974
15 16 20 3 0.026
17 16 20 2 0.026
17 16 20 3 179.974
16 17 19 18 0.026
16 17 19 34 179.974
33 17 19 18 179.974
33 17 19 34 0.026
6 18 19 17 0.026
6 18 19 34 179.974
21 18 19 17 179.974
21 18 19 34 0.026
6 18 21 35 179.974
6 18 21 36 0.026
6 18 21 37 0.026
19 18 21 35 0.026
19 18 21 36 179.974
19 18 21 37 179.974
CHIRAL ATOMS
C 8 is chiral: counterclockwise
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