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Tribenuron |
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ID: API-28728 CAS:106040-48-6 Supplier:APIchem SMILES:S(=O)(=O)(NC(=O)N(c1nc(nc(OC)n1)C)C)c1c(cccc1)C(=O)O ChemMol.com FORMULA: C14H15N5O6S
MASS: 381.3638
EXACT MASS: 381.0743042
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 O 5 O 6
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S 1 0.0000
O 2 1.0000 0.0000
O 3 1.0000 2.0000 0.0000
O 4 2.0000 1.2393 2.9094 0.0000
O 5 3.0000 3.8982 2.1918 5.0001 0.0000
O 6 1.7320 2.7320 0.7320 3.6055 1.7321 0.0000
O 7 6.0828 5.7275 6.5724 4.5826 8.7178 7.0000
N 8 1.0000 1.4142 1.4142 1.7321 3.6056 2.0000
N 9 2.6457 2.5036 3.1196 1.7321 5.2915 3.6055
N 10 3.6056 2.9671 4.3814 1.7320 6.5575 5.0000
N 11 4.3589 4.0664 4.8440 3.0000 7.0000 5.2915
N 12 5.2915 4.6981 5.9940 3.4641 8.1854 6.5574
C 13 1.0000 1.4142 1.4142 2.6458 2.6458 2.0000
C 14 1.7320 2.3942 1.5060 3.6056 1.7321 1.7320
C 15 1.7320 1.5060 2.3942 2.6458 3.4641 2.9999
C 16 1.7320 1.5060 2.3942 1.0001 4.5826 2.9999
C 17 2.6457 3.1196 2.5036 4.3589 2.0000 2.6457
C 18 2.6457 2.5036 3.1196 3.6056 3.6055 3.6055
C 19 3.0000 3.1623 3.1623 4.3589 3.0000 3.4641
C 20 3.4641 3.0880 4.0576 2.0000 6.2450 4.5826
C 21 3.0000 3.1623 3.1623 2.6458 5.1962 3.4641
C 22 2.0000 2.9093 1.2393 4.0000 1.0001 1.0000
C 23 4.5826 3.8822 5.3785 2.6457 7.5499 6.0000
C 24 5.1962 4.7753 5.7616 3.6055 7.9373 6.2450
C 25 5.0000 4.1641 5.8873 2.9999 8.0000 6.5574
C 26 6.9282 6.4863 7.4785 5.2915 9.6437 7.9372
H 27 1.4158 2.0194 1.3894 2.2901 3.4849 1.7732
H 28 1.8397 1.2564 2.6815 2.2146 4.0131 3.3533
H 29 3.1408 3.6974 2.8388 4.9341 1.7732 2.8292
H 30 3.1408 2.8388 3.6974 3.8242 4.2101 4.2100
H 31 3.6200 3.7556 3.7556 4.9340 3.3533 4.0130
H 32 3.5505 3.6036 3.7717 2.9083 5.8161 4.0840
H 33 3.3533 3.6494 3.3422 3.2380 5.2330 3.5191
H 34 2.4825 2.7898 2.5579 2.5121 4.5762 2.8441
H 35 4.4738 3.6021 5.3903 2.4824 7.4695 6.0779
H 36 5.3371 4.4442 6.2625 3.3533 8.3274 6.9530
H 37 5.5456 4.7406 6.4057 3.5504 8.5425 7.0588
H 38 3.3533 4.3028 2.4442 5.3371 0.6200 1.8397
H 39 6.6400 6.1271 7.2552 4.9081 9.4387 7.7565
H 40 7.4716 6.9873 8.0515 5.7744 10.2247 8.5255
H 41 7.2581 6.8827 7.7452 5.7166 9.8833 8.1612
O 7 N 8 N 9 N 10 N 11 N 12
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O 7 0.0000
N 8 5.1962 0.0000
N 9 3.4641 1.7320 0.0000
N 10 3.0000 3.0000 1.7321 0.0000
N 11 1.7320 3.4641 1.7321 1.7320 0.0000
N 12 1.7320 4.5826 3.0000 1.7320 1.7320 0.0000
C 13 7.0000 2.0000 3.6055 4.3589 5.2915 6.0828
C 14 7.8102 2.6457 4.3589 5.2915 6.0828 7.0000
C 15 7.2111 2.6457 4.0000 4.3589 5.5678 6.0828
C 16 4.3589 1.0000 1.0000 2.0000 2.6458 3.6056
C 17 8.7178 3.6055 5.2915 6.0828 7.0000 7.8102
C 18 8.1854 3.6055 5.0000 5.2915 6.5574 7.0000
C 19 8.8882 4.0000 5.5678 6.0828 7.2111 7.8102
C 20 2.6457 2.6458 1.0001 1.0000 1.0000 2.0000
C 21 3.6056 2.0000 1.0000 2.6458 2.0000 3.6055
C 22 7.8102 2.6457 4.3589 5.5677 6.0828 7.2111
C 23 2.6457 4.0000 2.6458 1.0000 2.0000 1.0000
C 24 1.0000 4.3589 2.6458 2.0000 1.0000 1.0000
C 25 3.4641 4.5826 3.4641 1.7320 2.9999 1.7320
C 26 1.0000 6.0828 4.3589 3.6055 2.6457 2.0000
H 27 5.2330 0.6200 1.8396 3.3533 3.5192 4.8212
H 28 6.7959 2.6009 3.7289 3.8787 5.2004 5.5843
H 29 9.2231 4.0601 5.7745 6.6487 7.4970 8.3705
H 30 8.3955 4.0601 5.3371 5.4428 6.8179 7.1151
H 31 9.4829 4.6200 6.1810 6.6486 7.8144 8.3704
H 32 3.0148 2.5558 1.1766 2.5121 1.4956 3.1879
H 33 3.8242 2.3716 1.6199 3.2380 2.3716 4.0601
H 34 4.2047 1.4956 1.1766 2.9083 2.5558 4.0750
H 35 3.8121 4.1339 3.1995 1.5200 3.0633 2.1114
H 36 4.0130 5.0105 4.0131 2.2901 3.6200 2.2901
H 37 3.1995 5.0675 3.8121 2.1114 3.0633 1.5200
H 38 8.8105 3.8242 5.4428 6.8180 7.1151 8.3955
H 39 1.1766 5.8449 4.1517 3.1879 2.5121 1.4956
H 40 1.6199 6.6486 4.9340 4.0601 3.2379 2.3716
H 41 1.1766 6.3723 4.6403 4.0750 2.9083 2.5558
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 1.0000 1.7320 0.0000
C 16 2.6457 3.4641 3.0000 0.0000
C 17 1.7320 1.0000 2.0000 4.3589 0.0000
C 18 1.7320 2.0000 1.0000 4.0000 1.7320 0.0000
C 19 2.0000 1.7320 1.7320 4.5826 1.0000 1.0000
C 20 4.3589 5.1962 4.5826 1.7321 6.0828 5.5678
C 21 4.0000 4.5826 4.5826 1.7320 5.5678 5.5678
C 22 1.7320 1.0000 2.6457 3.6055 1.7320 2.9999
C 23 5.2915 6.2450 5.1962 3.0000 7.0000 6.0828
C 24 6.0828 6.9282 6.2450 3.4641 7.8102 7.2111
C 25 5.5677 6.5574 5.2915 3.6055 7.2111 6.0828
C 26 7.8102 8.6602 7.9373 5.1962 9.5394 8.8882
H 27 2.3716 2.8292 3.1407 1.4157 3.8242 4.0601
H 28 1.4158 2.2901 0.6201 2.7431 2.6200 1.4158
H 29 2.2901 1.4158 2.6200 4.8708 0.6201 2.2901
H 30 2.2901 2.6200 1.4158 4.3433 2.2901 0.6201
H 31 2.6200 2.2901 2.2901 5.1927 1.4158 1.4158
H 32 4.5475 5.1724 5.0675 2.1114 6.1504 6.0624
H 33 4.3433 4.8212 5.0104 2.2900 5.8193 5.9770
H 34 3.4769 4.0019 4.1339 1.5200 4.9941 5.1005
H 35 4.9941 5.9889 4.6842 3.1879 6.6176 5.4651
H 36 5.8193 6.8180 5.4429 4.0602 7.4071 6.1648
H 37 6.1504 7.1345 5.9015 4.0750 7.8086 6.7008
H 38 3.1408 2.2901 4.0130 4.8212 2.6200 4.2100
H 39 7.4843 8.3675 7.5460 4.9156 9.2164 8.4775
H 40 8.3333 9.2024 8.4157 5.7415 10.0650 9.3512
H 41 8.1703 8.9863 8.3563 5.5322 9.8907 9.3221
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 6.2450 0.0000
C 21 6.0000 1.7321 0.0000
C 22 2.6457 5.2915 4.3589 0.0000
C 23 6.9282 1.7320 3.4641 6.5574 0.0000
C 24 7.9373 1.7320 3.0000 7.0000 1.7320 0.0000
C 25 7.0000 2.6457 4.3589 6.9999 1.0000 2.6457
C 26 9.6437 3.4641 4.5826 8.7178 3.0000 1.7320
H 27 4.3433 2.8292 1.7732 2.6008 4.3433 4.4726
H 28 2.2901 4.2029 4.4187 3.1408 4.6695 5.8142
H 29 1.4158 6.6019 5.9770 1.8397 7.5792 8.3334
H 30 1.4158 5.8193 5.9770 3.6200 6.1648 7.4070
H 31 0.6200 6.8428 6.6200 3.1407 7.4716 8.5255
H 32 6.5442 1.5201 0.6200 4.9753 3.1995 2.4825
H 33 6.3328 2.2901 0.6200 4.4726 4.0130 3.3533
H 34 5.4719 2.1115 0.6200 3.7437 3.8121 3.5505
H 35 6.3870 2.5120 4.1517 6.4704 1.1766 2.9083
H 36 7.1151 3.2380 4.9340 7.3297 1.6200 3.2380
H 37 7.6141 2.9082 4.6402 7.5432 1.1766 2.5121
H 38 3.6200 6.4222 5.2330 1.4158 7.8169 8.0774
H 39 9.2665 3.1995 4.5067 8.4905 2.4825 1.5200
H 40 10.1333 4.0130 5.1927 9.2900 3.3533 2.2900
H 41 10.0449 3.8121 4.7390 8.9821 3.5505 2.1114
C 25 C 26 H 27 H 28 H 29 H 30
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C 25 0.0000
C 26 3.6055 0.0000
H 27 5.0104 6.1647 0.0000
H 28 4.7100 7.4796 3.1644 0.0000
H 29 7.8144 10.0650 4.2101 3.2401 0.0000
H 30 6.0633 9.0479 4.5539 1.6200 2.8060 0.0000
H 31 7.4969 10.2247 4.9591 2.8059 1.6200 1.6200
H 32 4.1517 4.0019 2.3825 4.8516 6.5740 6.4403
H 33 4.9339 4.8212 2.0000 4.9003 6.1810 6.4201
H 34 4.6402 5.1724 1.1752 4.0348 5.3852 5.5444
H 35 0.6200 4.0750 4.6036 4.0977 7.2244 5.4435
H 36 0.6201 4.0601 5.4752 4.8399 8.0196 6.0828
H 37 0.6200 3.1879 5.4574 5.3240 8.4086 6.6832
H 38 8.3273 9.7593 3.6056 4.5380 2.3715 4.8185
H 39 3.0148 0.6200 5.9861 7.0630 9.7594 8.6062
H 40 3.8242 0.6200 6.7522 7.9372 10.6008 9.4828
H 41 4.2047 0.6200 6.3987 7.9228 10.3986 9.5095
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 7.1636 0.0000
H 33 6.9508 0.8768 0.0000
H 34 6.0910 1.2399 0.8768 0.0000
H 35 6.8798 4.0301 4.7519 4.3589 0.0000
H 36 7.5792 4.7520 5.5188 5.1843 0.8769 0.0000
H 37 8.1145 4.3589 5.1842 4.9832 1.2399 0.8768
H 38 3.9665 5.8491 5.1962 4.6180 7.8190 8.6867
H 39 9.8360 3.9636 4.8188 5.0675 3.5086 3.4508
H 40 10.7057 4.6167 5.4399 5.7778 4.3469 4.2101
H 41 10.6354 4.1339 4.9027 5.3475 4.6551 4.6722
H 37 H 38 H 39 H 40 H 41
-------------------------------------------------------
H 37 0.0000
H 38 8.8498 0.0000
H 39 2.5761 9.5916 0.0000
H 40 3.3349 10.3524 0.8768 0.0000
H 41 3.8024 9.9628 1.2399 0.8768 0.0000
ATOMIC CHARGES
S 1 0.0763650745
O 2 -0.1498436300
O 3 -0.1498436300
O 4 -0.2505850341
O 5 -0.4770833212
O 6 -0.2450644377
O 7 -0.4656300400
N 8 -0.1688132635
N 9 -0.2258924674
N 10 -0.1991294490
N 11 -0.1606885759
N 12 -0.1801824491
C 13 0.1225380726
C 14 0.0853514048
C 15 -0.0342628254
C 16 0.3276735853
C 17 -0.0458565244
C 18 -0.0598592878
C 19 -0.0608701952
C 20 0.2311925948
C 21 0.0125801618
C 22 0.3387189910
C 23 0.1349219120
C 24 0.3222991775
C 25 -0.0043188036
C 26 0.0819142805
H 27 0.1781401396
H 28 0.0637281864
H 29 0.0626220332
H 30 0.0618147942
H 31 0.0617799188
H 32 0.0433950478
H 33 0.0433950478
H 34 0.0433950478
H 35 0.0308004127
H 36 0.0308004127
H 37 0.0308004127
H 38 0.2954088696
H 39 0.0660961186
H 40 0.0660961186
H 41 0.0660961186
BOND ANGLES
3 1 2 O2 So2 O2 179.974
8 1 2 Nam So2 O2 90.000
13 1 2 Car So2 O2 90.000
2 1 3 O2 So2 O2 179.974
8 1 3 Nam So2 O2 90.000
13 1 3 Car So2 O2 90.000
2 1 8 O2 So2 Nam 90.000
1 8 16 So2 Nam C2 120.001
1 8 27 So2 Nam HC 120.002
3 1 8 O2 So2 Nam 90.000
1 8 16 So2 Nam C2 120.001
1 8 27 So2 Nam HC 120.002
13 1 8 Car So2 Nam 179.974
1 8 16 So2 Nam C2 120.001
1 8 27 So2 Nam HC 120.002
2 1 13 O2 So2 Car 90.000
1 13 14 So2 Car Car 120.001
1 13 15 So2 Car Car 120.001
3 1 13 O2 So2 Car 90.000
1 13 14 So2 Car Car 120.001
1 13 15 So2 Car Car 120.001
8 1 13 Nam So2 Car 179.974
1 13 14 So2 Car Car 120.001
1 13 15 So2 Car Car 120.001
38 5 22 HO O3 C2 120.000
22 5 38 C2 O3 HO 120.000
26 7 24 C3 O3 Car 120.001
24 7 26 Car O3 C3 120.001
7 26 39 O3 C3 HC 90.001
7 26 40 O3 C3 HC 179.974
7 26 41 O3 C3 HC 89.999
27 8 16 HC Nam C2 119.998
16 8 27 C2 Nam HC 119.998
20 9 16 Car Nam C2 119.998
21 9 16 C3 Nam C2 120.001
16 9 20 C2 Nam Car 119.998
21 9 20 C3 Nam Car 120.001
16 9 21 C2 Nam C3 120.001
9 21 32 Nam C3 HC 89.999
9 21 33 Nam C3 HC 179.974
9 21 34 Nam C3 HC 90.001
20 9 21 Car Nam C3 120.001
9 21 32 Nam C3 HC 89.999
9 21 33 Nam C3 HC 179.974
9 21 34 Nam C3 HC 90.001
23 10 20 Car Nar Car 119.999
20 10 23 Car Nar Car 119.999
10 23 25 Nar Car C3 119.999
24 11 20 Car Nar Car 120.001
20 11 24 Car Nar Car 120.001
24 12 23 Car Nar Car 120.001
12 23 25 Nar Car C3 120.001
23 12 24 Car Nar Car 120.001
15 13 14 Car Car Car 119.999
13 14 17 Car Car Car 120.001
13 14 22 Car Car C2 119.999
14 13 15 Car Car Car 119.999
13 15 18 Car Car Car 120.001
13 15 28 Car Car HC 120.002
22 14 17 C2 Car Car 120.001
14 17 19 Car Car Car 120.001
14 17 29 Car Car HC 119.997
17 14 22 Car Car C2 120.001
28 15 18 HC Car Car 119.997
15 18 19 Car Car Car 120.001
15 18 30 Car Car HC 119.997
18 15 28 Car Car HC 119.997
29 17 19 HC Car Car 120.002
17 19 31 Car Car HC 120.001
19 17 29 Car Car HC 120.002
30 18 19 HC Car Car 120.002
18 19 31 Car Car HC 120.001
19 18 30 Car Car HC 120.002
33 21 32 HC C3 HC 90.000
34 21 32 HC C3 HC 179.974
32 21 33 HC C3 HC 90.000
34 21 33 HC C3 HC 90.000
32 21 34 HC C3 HC 179.974
33 21 34 HC C3 HC 90.000
36 25 35 HC C3 HC 90.005
37 25 35 HC C3 HC 179.974
35 25 36 HC C3 HC 90.005
37 25 36 HC C3 HC 89.995
35 25 37 HC C3 HC 179.974
36 25 37 HC C3 HC 89.995
40 26 39 HC C3 HC 90.000
41 26 39 HC C3 HC 179.974
39 26 40 HC C3 HC 90.000
41 26 40 HC C3 HC 90.000
39 26 41 HC C3 HC 179.974
40 26 41 HC C3 HC 90.000
TORSION ANGLES
2 1 8 16 0.026
2 1 8 27 179.974
3 1 8 16 179.974
3 1 8 27 0.026
13 1 8 16 180.000
13 1 8 27 180.000
2 1 13 14 179.974
2 1 13 15 0.026
3 1 13 14 0.026
3 1 13 15 179.974
8 1 13 14 180.000
8 1 13 15 180.000
38 5 22 6 0.026
38 5 22 14 179.974
26 7 24 11 179.974
26 7 24 12 0.026
24 7 26 39 0.026
24 7 26 40 179.974
24 7 26 41 179.974
1 8 16 4 0.026
1 8 16 9 179.974
27 8 16 4 179.974
27 8 16 9 0.026
20 9 16 4 0.026
20 9 16 8 179.974
21 9 16 4 179.974
21 9 16 8 0.026
16 9 20 10 0.026
16 9 20 11 179.974
21 9 20 10 179.974
21 9 20 11 0.026
16 9 21 32 179.974
16 9 21 33 179.974
16 9 21 34 0.026
20 9 21 32 0.026
20 9 21 33 0.026
20 9 21 34 179.974
23 10 20 9 179.974
23 10 20 11 0.026
20 10 23 12 0.026
20 10 23 25 179.974
24 11 20 9 179.974
24 11 20 10 0.026
20 11 24 7 179.974
20 11 24 12 0.026
24 12 23 10 0.026
24 12 23 25 179.974
23 12 24 7 179.974
23 12 24 11 0.026
1 13 14 17 179.974
1 13 14 22 0.026
15 13 14 17 0.026
15 13 14 22 179.974
1 13 15 18 179.974
1 13 15 28 0.026
14 13 15 18 0.026
14 13 15 28 179.974
13 14 17 19 0.026
13 14 17 29 179.974
22 14 17 19 179.974
22 14 17 29 0.026
13 14 22 5 179.974
13 14 22 6 0.026
17 14 22 5 0.026
17 14 22 6 179.974
13 15 18 19 0.026
13 15 18 30 179.974
28 15 18 19 179.974
28 15 18 30 0.026
14 17 19 18 0.026
14 17 19 31 179.974
29 17 19 18 179.974
29 17 19 31 0.026
15 18 19 17 0.026
15 18 19 31 179.974
30 18 19 17 179.974
30 18 19 31 0.026
10 23 25 35 0.026
10 23 25 36 179.974
10 23 25 37 179.974
12 23 25 35 179.974
12 23 25 36 0.026
12 23 25 37 0.026
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