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Flumioxazin |
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ID: API-28940 CAS:103361-09-7 Supplier:APIchem SMILES:Fc1c(N2C(=O)C3=C(CCCC3)C2=O)cc2N(C(=O)COc2c1)CC#C ChemMol.com FORMULA: C19H15FN2O4
MASS: 354.3318
EXACT MASS: 354.1015852
INTERATOMIC DISTANCES
F 1 O 2 O 3 O 4 O 5 N 6
------------------------------------------------------------------
F 1 0.0000
O 2 1.2731 0.0000
O 3 3.7123 3.5105 0.0000
O 4 3.4922 4.6518 4.6639 0.0000
O 5 5.6380 6.5297 4.9008 2.7151 0.0000
N 6 2.0000 1.7764 1.7763 4.0415 5.2622 0.0000
N 7 4.0415 4.8194 3.2799 2.0693 1.7701 3.4922
C 8 2.8139 1.7764 2.5818 5.5923 6.8439 1.6095
C 9 3.3737 2.5819 1.7763 5.5952 6.4448 1.6095
C 10 4.3584 3.4783 2.2532 6.5171 7.1348 2.5961
C 11 3.4739 2.2533 3.4782 6.5121 7.8430 2.5962
C 12 4.4364 3.2419 3.7443 7.3194 8.4192 3.3000
C 13 4.8110 3.7444 3.2418 7.3216 8.0981 3.3000
C 14 1.8351 1.0000 2.5788 4.6919 6.1848 0.9941
C 15 2.9905 2.5788 1.0000 4.6974 5.4512 0.9941
C 16 1.7320 2.1683 2.1682 3.0416 4.4272 1.0000
C 17 2.6457 3.1645 1.9834 2.6903 3.5302 1.7320
C 18 3.0000 3.8158 2.9120 1.7761 2.7151 2.6458
C 19 1.0000 1.9834 3.1645 2.6799 4.6528 1.7320
C 20 2.6458 3.7139 3.7139 1.0416 3.0692 3.0000
C 21 1.7320 2.9120 3.8157 1.7603 4.0692 2.6457
C 22 4.6536 5.5858 4.3215 1.8002 0.9999 4.4241
C 23 4.4241 5.5138 4.9204 1.0416 1.7702 4.6536
C 24 4.6176 5.1920 2.9065 3.0693 2.0483 3.6309
C 25 5.6040 6.1909 3.7011 3.6784 1.7779 4.6072
C 26 6.5945 7.1901 4.5769 4.4319 2.0313 5.5919
H 27 3.0083 1.7470 3.6616 6.2125 7.7352 2.4829
H 28 3.8031 2.5370 4.0978 6.9898 8.4201 3.1598
H 29 4.9681 4.0978 2.5370 6.9966 7.4333 3.1598
H 30 4.3896 3.6617 1.7470 6.2202 6.6474 2.4829
H 31 4.5209 3.2710 4.2778 7.5908 8.8460 3.6388
H 32 5.0533 3.8490 4.1915 7.9230 8.9512 3.8923
H 33 5.3154 4.1916 3.8489 7.9245 8.7155 3.8923
H 34 5.2856 4.2779 3.2709 7.5953 8.1711 3.6387
H 35 3.1407 3.4806 1.5047 3.1851 3.5800 1.8396
H 36 1.8396 3.1029 4.4134 1.8548 4.4105 3.1407
H 37 5.0430 6.1230 5.3394 1.6387 1.4610 5.2049
H 38 4.6083 5.7663 5.4657 1.1173 2.2272 5.0650
H 39 4.0949 4.6029 2.3484 3.0190 2.5533 3.0148
H 40 4.8688 5.3044 2.6208 3.6567 2.5557 3.6395
H 41 7.2099 7.8097 5.1427 4.9431 2.3936 6.2048
N 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
C 8 5.0756 0.0000
C 9 4.7127 1.0000 0.0000
C 10 5.4582 1.7320 1.0000 0.0000
C 11 6.0742 1.0000 1.7320 2.0000 0.0000
C 12 6.6691 1.7320 2.0000 1.7320 1.0000 0.0000
C 13 6.3973 2.0000 1.7320 1.0000 1.7320 1.0000
C 14 4.4217 0.9942 1.6118 2.5576 1.8228 2.6956
C 15 3.7195 1.6117 0.9941 1.8227 2.5576 2.9792
C 16 2.6799 2.5788 2.5788 3.5400 3.5400 4.2911
C 17 1.7603 3.3235 3.0518 3.8981 4.3197 4.9539
C 18 1.0416 4.2551 4.0465 4.8977 5.2395 5.9216
C 19 3.0415 3.0519 3.3235 4.3196 3.8982 4.7759
C 20 1.7760 4.5574 4.5574 5.4877 5.4878 6.2818
C 21 2.6902 4.0464 4.2550 5.2394 4.8977 5.7735
C 22 1.0416 6.0278 5.7242 6.4918 7.0200 7.6589
C 23 1.8002 6.2538 6.1111 6.9662 7.2150 7.9522
C 24 1.0001 5.1039 4.5582 5.1590 6.0959 6.5573
C 25 1.7320 6.0385 5.4266 5.9383 7.0210 7.4236
C 26 2.6458 6.9912 6.3339 6.7757 7.9642 8.3199
H 27 5.9674 1.0812 2.0295 2.5068 0.6200 1.5968
H 28 6.6500 1.5967 2.3451 2.5068 0.6200 1.0813
H 29 5.8091 2.3451 1.5968 0.6200 2.5068 2.0295
H 30 5.0133 2.0295 1.0813 0.6200 2.5068 2.3451
H 31 7.0833 2.0296 2.5069 2.3451 1.0813 0.6200
H 32 7.2130 2.3451 2.5069 2.0296 1.5967 0.6200
H 33 7.0171 2.5068 2.3451 1.5967 2.0295 1.0813
H 34 6.5178 2.5068 2.0295 1.0812 2.3451 1.5968
H 35 1.8548 3.3194 2.8658 3.6084 4.3165 4.8415
H 36 3.1850 4.4328 4.7387 5.7336 5.2214 6.1386
H 37 2.0980 6.8116 6.6211 7.4463 7.7824 8.4955
H 38 2.4124 6.6448 6.5720 7.4561 7.5840 8.3618
H 39 1.0812 4.4847 3.9558 4.5908 5.4776 5.9525
H 40 1.5968 5.0038 4.3566 4.8574 5.9759 6.3503
H 41 3.2380 7.5880 6.9093 7.3154 8.5555 8.8867
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.9792 0.0000
C 15 2.6955 1.6095 0.0000
C 16 4.2911 1.7763 1.7763 0.0000
C 17 4.7759 2.6707 2.0845 1.0000 0.0000
C 18 5.7735 3.5072 3.0843 1.7321 1.0001 0.0000
C 19 4.9539 2.0845 2.6707 1.0000 1.7320 2.0000
C 20 6.2818 3.6729 3.6729 2.0000 1.7321 1.0000
C 21 5.9215 3.0841 3.5071 1.7320 2.0000 1.7321
C 22 7.4223 5.3064 4.7345 3.5322 2.7088 1.8001
C 23 7.8405 5.4219 5.1535 3.6767 3.0694 2.0694
C 24 6.1422 4.6184 3.5838 3.0315 2.0316 1.7702
C 25 6.9350 5.5988 4.4783 4.0315 3.0315 2.6863
C 26 7.7757 6.5852 5.4099 5.0315 4.0316 3.6469
H 27 2.3451 1.5645 2.6824 3.3405 4.2084 5.0701
H 28 2.0295 2.3101 3.1756 4.0710 4.8910 5.7889
H 29 1.0812 3.1757 2.3101 4.0710 4.3373 5.3293
H 30 1.5967 2.6825 1.5646 3.3406 3.5499 4.5384
H 31 1.5967 2.9037 3.4520 4.6031 5.3421 6.2838
H 32 1.0813 3.3147 3.5000 4.8883 5.5179 6.4956
H 33 0.6200 3.5000 3.3146 4.8882 5.3933 6.3901
H 34 0.6200 3.4520 2.9036 4.6030 4.9786 5.9779
H 35 4.5425 2.8319 1.8718 1.4158 0.6200 1.4158
H 36 6.3630 3.4459 4.0485 2.2901 2.6200 2.2901
H 37 8.3436 6.0022 5.6488 4.2427 3.5693 2.5785
H 38 8.3041 5.7708 5.6351 4.0707 3.5631 2.5712
H 39 5.5649 4.0045 2.9750 2.4569 1.4641 1.4458
H 40 5.8539 4.6330 3.4225 3.1955 2.2242 2.2164
H 41 8.3147 7.1986 5.9986 5.6515 4.6516 4.2515
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 1.7321 0.0000
C 21 1.0000 1.0001 0.0000
C 22 3.6767 2.0693 3.0694 0.0000
C 23 3.5322 1.8001 2.7088 1.0417 0.0000
C 24 3.6413 2.6838 3.5022 1.7702 2.7153 0.0000
C 25 4.6197 3.5079 4.4009 2.0245 3.0659 1.0000
C 26 5.6058 4.4055 5.3359 2.6578 3.6644 2.0000
H 27 3.5499 5.2105 4.5383 6.8682 6.9768 6.0909
H 28 4.3373 5.9792 5.3292 7.5793 7.7317 6.7006
H 29 4.8910 5.9792 5.7888 6.8499 7.3876 5.4172
H 30 4.2085 5.2105 5.0701 6.0537 6.5934 4.6418
H 31 4.9787 6.5639 5.9779 8.0502 8.2798 7.0342
H 32 5.3933 6.8837 6.3900 8.2145 8.5375 7.0527
H 33 5.5179 6.8837 6.4955 8.0423 8.4560 6.7530
H 34 5.3420 6.5638 6.2836 7.5550 8.0457 6.1695
H 35 2.2901 2.2901 2.6200 2.8838 3.4193 1.7969
H 36 1.4158 1.4158 0.6200 3.4192 2.8838 4.0513
H 37 4.1438 2.4123 3.3287 1.1173 0.6199 2.8872
H 38 3.7896 2.0980 2.8770 1.6388 0.6200 3.3353
H 39 3.1426 2.4352 3.1341 2.0710 2.8790 0.6200
H 40 3.9295 3.1846 3.9251 2.3824 3.3352 0.6200
H 41 6.2194 4.9816 5.9262 3.1475 4.1145 2.6200
C 25 C 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.0000 0.0000
H 27 7.0477 8.0151 0.0000
H 28 7.6323 8.5793 0.7971 0.0000
H 29 6.1283 6.9113 3.0556 2.9499 0.0000
H 30 5.3828 6.1971 2.9499 3.0557 0.7971 0.0000
H 31 7.9256 8.8403 1.5279 0.7848 2.6463 2.9532
H 32 7.8907 8.7627 2.1652 1.5278 2.1562 2.6464
H 33 7.5337 8.3612 2.6463 2.1562 1.5278 2.1652
H 34 6.9009 7.6930 2.9532 2.6463 0.7846 1.5278
H 35 2.7676 3.7537 4.2943 4.9150 3.9850 3.1881
H 36 4.9140 5.8210 4.8078 5.6048 6.3001 5.6029
H 37 3.0338 3.4746 7.5619 8.3093 7.8421 7.0453
H 38 3.6588 4.2013 7.3061 8.0769 7.8994 7.1094
H 39 1.5968 2.5913 5.4712 6.0814 4.8801 4.0945
H 40 1.0812 1.9883 6.0337 6.5910 5.0566 4.3051
H 41 1.6200 0.6200 8.6186 9.1721 7.4229 6.7271
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7970 0.0000
H 33 1.5278 0.7848 0.0000
H 34 2.1652 1.5279 0.7971 0.0000
H 35 5.2849 5.3714 5.1623 4.6749 0.0000
H 36 6.2921 6.7584 6.9194 6.7576 3.2400 0.0000
H 37 8.8406 9.0731 8.9617 8.5214 3.8573 3.4915
H 38 8.6585 8.9573 8.9151 8.5373 3.9610 2.9209
H 39 6.4221 6.4565 6.1793 5.6193 1.1779 3.7186
H 40 6.8602 6.8116 6.4532 5.8261 1.8247 4.5025
H 41 9.4160 9.3162 8.8921 8.2069 4.3683 6.3972
H 37 H 38 H 39 H 40 H 41
-------------------------------------------------------
H 37 0.0000
H 38 0.7983 0.0000
H 39 3.1655 3.4872 0.0000
H 40 3.4972 3.9552 0.7972 0.0000
H 41 3.8543 4.6150 3.2097 2.5854 0.0000
ATOMIC CHARGES
F 1 -0.2034016177
O 2 -0.2695273438
O 3 -0.2695273438
O 4 -0.4808003552
O 5 -0.2714809511
N 6 -0.2000362435
N 7 -0.2536356872
C 8 0.0233582322
C 9 0.0233582322
C 10 -0.0223061173
C 11 -0.0223061173
C 12 -0.0485912288
C 13 -0.0485912288
C 14 0.2539916864
C 15 0.2539916864
C 16 0.0816037345
C 17 -0.0119664216
C 18 0.0810699737
C 19 0.1487011451
C 20 0.1453679583
C 21 0.0190307542
C 22 0.2583073712
C 23 0.1657946019
C 24 0.0809860907
C 25 -0.0860421860
C 26 -0.1175777485
H 27 0.0314878222
H 28 0.0314878222
H 29 0.0314878222
H 30 0.0314878222
H 31 0.0268510986
H 32 0.0268510986
H 33 0.0268510986
H 34 0.0268510986
H 35 0.0656941027
H 36 0.0684080844
H 37 0.0794975050
H 38 0.0794975050
H 39 0.0604651771
H 40 0.0604651771
H 41 0.1228458891
BOND ANGLES
23 4 20 C3 O3 Car 119.558
4 20 21 O3 Car Car 119.116
20 4 23 Car O3 C3 119.558
4 23 37 O3 C3 HC 160.299
4 23 38 O3 C3 HC 80.145
15 6 14 C2 Nam C2 108.101
16 6 14 Car Nam C2 125.945
14 6 15 C2 Nam C2 108.101
16 6 15 Car Nam C2 125.954
14 6 16 C2 Nam Car 125.945
6 16 17 Nam Car Car 119.999
6 16 19 Nam Car Car 120.001
15 6 16 C2 Nam Car 125.954
6 16 17 Nam Car Car 119.999
6 16 19 Nam Car Car 120.001
22 7 18 C2 Nam Car 119.563
7 18 20 Nam Car Car 120.882
24 7 18 C3 Nam Car 120.217
7 18 20 Nam Car Car 120.882
18 7 22 Car Nam C2 119.563
7 22 23 Nam C2 C3 119.555
24 7 22 C3 Nam C2 120.220
7 22 23 Nam C2 C3 119.555
18 7 24 Car Nam C3 120.217
7 24 25 Nam C3 C1 119.994
7 24 39 Nam C3 HC 79.994
7 24 40 Nam C3 HC 160.008
22 7 24 C2 Nam C3 120.220
7 24 25 Nam C3 C1 119.994
7 24 39 Nam C3 HC 79.994
7 24 40 Nam C3 HC 160.008
11 8 9 C3 C2 C2 120.001
8 9 10 C2 C2 C3 119.999
8 9 15 C2 C2 C2 107.852
14 8 9 C2 C2 C2 107.853
8 9 10 C2 C2 C3 119.999
8 9 15 C2 C2 C2 107.852
9 8 11 C2 C2 C3 120.001
8 11 12 C2 C3 C3 120.001
8 11 27 C2 C3 HC 79.997
8 11 28 C2 C3 HC 159.996
14 8 11 C2 C2 C3 132.146
8 11 12 C2 C3 C3 120.001
8 11 27 C2 C3 HC 79.997
8 11 28 C2 C3 HC 159.996
9 8 14 C2 C2 C2 107.853
11 8 14 C3 C2 C2 132.146
15 9 10 C2 C2 C3 132.149
9 10 13 C2 C3 C3 120.001
9 10 29 C2 C3 HC 160.002
9 10 30 C2 C3 HC 80.004
10 9 15 C3 C2 C2 132.149
29 10 13 HC C3 C3 79.997
10 13 33 C3 C3 HC 159.996
10 13 34 C3 C3 HC 79.997
30 10 13 HC C3 C3 159.996
10 13 33 C3 C3 HC 159.996
10 13 34 C3 C3 HC 79.997
13 10 29 C3 C3 HC 79.997
30 10 29 HC C3 HC 79.999
13 10 30 C3 C3 HC 159.996
29 10 30 HC C3 HC 79.999
27 11 12 HC C3 C3 160.002
11 12 13 C3 C3 C3 119.999
11 12 31 C3 C3 HC 80.006
11 12 32 C3 C3 HC 159.996
28 11 12 HC C3 C3 80.004
11 12 13 C3 C3 C3 119.999
11 12 31 C3 C3 HC 80.006
11 12 32 C3 C3 HC 159.996
12 11 27 C3 C3 HC 160.002
28 11 27 HC C3 HC 79.999
12 11 28 C3 C3 HC 80.004
27 11 28 HC C3 HC 79.999
31 12 13 HC C3 C3 159.996
12 13 33 C3 C3 HC 80.004
12 13 34 C3 C3 HC 160.002
32 12 13 HC C3 C3 80.006
12 13 33 C3 C3 HC 80.004
12 13 34 C3 C3 HC 160.002
13 12 31 C3 C3 HC 159.996
32 12 31 HC C3 HC 79.990
13 12 32 C3 C3 HC 80.006
31 12 32 HC C3 HC 79.990
34 13 33 HC C3 HC 79.999
33 13 34 HC C3 HC 79.999
19 16 17 Car Car Car 120.001
16 17 18 Car Car Car 120.001
16 17 35 Car Car HC 120.001
17 16 19 Car Car Car 120.001
16 19 21 Car Car Car 120.001
35 17 18 HC Car Car 119.998
17 18 20 Car Car Car 119.998
18 17 35 Car Car HC 119.998
38 23 37 HC C3 HC 80.154
37 23 38 HC C3 HC 80.154
39 24 25 HC C3 C1 160.012
24 25 26 C3 C1 C1 179.974
40 24 25 HC C3 C1 79.998
24 25 26 C3 C1 C1 179.974
25 24 39 C1 C3 HC 160.012
40 24 39 HC C3 HC 80.014
25 24 40 C1 C3 HC 79.998
39 24 40 HC C3 HC 80.014
TORSION ANGLES
23 4 20 18 0.026
23 4 20 21 179.974
20 4 23 22 0.026
20 4 23 37 179.974
20 4 23 38 179.974
15 6 14 2 179.974
15 6 14 8 0.026
16 6 14 2 0.026
16 6 14 8 179.974
14 6 15 3 179.974
14 6 15 9 0.026
16 6 15 3 0.026
16 6 15 9 179.974
14 6 16 17 179.974
14 6 16 19 0.026
15 6 16 17 0.026
15 6 16 19 179.974
22 7 18 17 179.974
22 7 18 20 0.026
24 7 18 17 0.026
24 7 18 20 179.974
18 7 22 5 179.974
18 7 22 23 0.026
24 7 22 5 0.026
24 7 22 23 179.974
18 7 24 25 179.974
18 7 24 39 0.026
18 7 24 40 0.026
22 7 24 25 0.026
22 7 24 39 179.974
22 7 24 40 179.974
11 8 9 10 0.026
11 8 9 15 179.974
14 8 9 10 179.974
14 8 9 15 0.026
9 8 11 12 0.026
9 8 11 27 179.974
9 8 11 28 179.974
14 8 11 12 179.974
14 8 11 27 0.026
14 8 11 28 0.026
9 8 14 2 179.974
9 8 14 6 0.026
11 8 14 2 0.026
11 8 14 6 179.974
8 9 10 13 0.026
8 9 10 29 179.974
8 9 10 30 179.974
15 9 10 13 179.974
15 9 10 29 0.026
15 9 10 30 0.026
8 9 15 3 179.974
8 9 15 6 0.026
10 9 15 3 0.026
10 9 15 6 179.974
9 10 13 12 0.026
9 10 13 33 179.974
9 10 13 34 179.974
29 10 13 12 179.974
29 10 13 33 0.026
29 10 13 34 0.026
30 10 13 12 179.974
30 10 13 33 0.026
30 10 13 34 0.026
8 11 12 13 0.026
8 11 12 31 179.974
8 11 12 32 179.974
27 11 12 13 179.974
27 11 12 31 0.026
27 11 12 32 0.026
28 11 12 13 179.974
28 11 12 31 0.026
28 11 12 32 0.026
11 12 13 10 0.026
11 12 13 33 179.974
11 12 13 34 179.974
31 12 13 10 179.974
31 12 13 33 0.026
31 12 13 34 0.026
32 12 13 10 179.974
32 12 13 33 0.026
32 12 13 34 0.026
6 16 17 18 179.974
6 16 17 35 0.026
19 16 17 18 0.026
19 16 17 35 179.974
6 16 19 1 0.026
6 16 19 21 179.974
17 16 19 1 179.974
17 16 19 21 0.026
16 17 18 7 179.974
16 17 18 20 0.026
35 17 18 7 0.026
35 17 18 20 179.974
7 18 20 4 0.026
7 18 20 21 179.974
17 18 20 4 179.974
17 18 20 21 0.026
1 19 21 20 179.974
1 19 21 36 0.026
16 19 21 20 0.026
16 19 21 36 179.974
4 20 21 19 179.974
4 20 21 36 0.026
18 20 21 19 0.026
18 20 21 36 179.974
5 22 23 4 179.974
5 22 23 37 0.026
5 22 23 38 0.026
7 22 23 4 0.026
7 22 23 37 179.974
7 22 23 38 179.974
7 24 25 26 179.974
39 24 25 26 0.026
40 24 25 26 0.026
24 25 26 41 0.026
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