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Clodinafop-propargyl |
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ID: API-28863 CAS:105512-06-9 Supplier:APIchem SMILES:Clc1cc(F)c(Oc2ccc(O[C@H](C)C(=O)OCC#C)cc2)nc1 ChemMol.com FORMULA: C17H13ClFNO4
MASS: 349.7408
EXACT MASS: 349.0517138
INTERATOMIC DISTANCES
Cl 1 F 2 O 3 O 4 O 5 O 6
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Cl 1 0.0000
F 2 3.4641 0.0000
O 3 6.9282 6.0000 0.0000
O 4 4.0000 2.0000 4.0000 0.0000
O 5 9.5394 8.1854 2.6458 6.2450 0.0000
O 6 8.7178 8.0000 2.0000 6.0000 1.7321 0.0000
N 7 2.6457 2.6458 4.3589 1.7321 6.9283 6.2450
C 8 7.8102 6.5574 1.0000 4.5826 1.7321 1.7320
C 9 6.0828 5.0000 1.0000 3.0000 3.4641 3.0000
C 10 7.9373 6.2450 1.7321 4.3589 2.0000 2.6458
C 11 5.1962 4.5826 1.7320 2.6457 4.3589 3.6055
C 12 6.2450 4.5826 1.7320 2.6457 3.6056 3.6055
C 13 4.5826 3.0000 3.0000 1.0000 5.2915 5.0000
C 14 4.3589 3.6055 2.6457 1.7320 5.1962 4.5826
C 15 5.5677 3.6055 2.6457 1.7320 4.5826 4.5826
C 16 8.6602 7.5498 1.7320 5.5678 1.0001 1.0000
C 17 3.0000 1.7320 4.5826 1.0000 7.0000 6.5574
C 18 2.6458 1.0000 5.5678 1.7320 7.9373 7.5498
C 19 1.7320 1.7321 6.2450 2.6458 8.7178 8.1854
C 20 10.3923 9.1652 3.4641 7.2111 1.0000 2.0000
C 21 1.0000 2.6458 6.0828 3.0000 8.6603 7.9373
C 22 1.7320 3.0000 5.1962 2.6458 7.8103 7.0000
C 23 11.2694 9.8489 4.3589 7.9373 1.7320 3.0000
C 24 12.1655 10.5830 5.2915 8.7178 2.6457 4.0000
H 25 7.7952 6.8179 0.8743 4.8212 1.8397 1.2347
H 26 7.3294 5.6452 1.5201 3.7437 2.5558 2.9083
H 27 8.0774 6.1257 2.2901 4.3318 2.3716 3.2380
H 28 8.5469 6.8484 2.1115 4.9753 1.4956 2.5121
H 29 5.2330 5.0104 1.8397 3.1408 4.4727 3.4849
H 30 6.8429 5.0104 1.8397 3.1408 3.2069 3.4849
H 31 3.7979 3.4849 3.1408 1.8397 5.7415 5.0104
H 32 5.8193 3.4849 3.1408 1.8397 4.8212 5.0104
H 33 1.8396 1.8397 6.8428 3.1408 9.2901 8.7923
H 34 10.8013 9.7024 3.8917 7.7334 1.5967 2.1943
H 35 10.0050 8.9627 3.1021 6.9829 1.0812 1.4332
H 36 1.8397 3.6200 5.2330 3.1408 7.8743 6.9386
H 37 12.7289 11.0591 5.8808 9.2230 3.2379 4.6200
N 7 C 8 C 9 C 10 C 11 C 12
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N 7 0.0000
C 8 5.1962 0.0000
C 9 3.4641 1.7320 0.0000
C 10 5.2916 1.0001 2.0000 0.0000
C 11 2.6458 2.6457 1.0000 3.0000 0.0000
C 12 3.6056 2.0000 1.0000 1.7321 1.7320 0.0000
C 13 2.0000 3.6055 2.0000 3.4641 1.7320 1.7320
C 14 1.7321 3.4641 1.7320 3.6056 1.0000 2.0000
C 15 3.0000 3.0000 1.7320 2.6458 2.0000 1.0000
C 16 6.0828 1.0000 2.6457 1.7321 3.4641 3.0000
C 17 1.0001 5.2915 3.6055 5.1962 3.0000 3.4641
C 18 1.7321 6.2450 4.5826 6.0828 4.0000 4.3589
C 19 2.0000 7.0000 5.2915 6.9283 4.5826 5.1962
C 20 7.8103 2.6458 4.3589 3.0000 5.1962 4.5826
C 21 1.7320 6.9282 5.1962 7.0000 4.3589 5.2915
C 22 1.0000 6.0828 4.3589 6.2450 3.4641 4.5826
C 23 8.6603 3.4641 5.1962 3.6055 6.0828 5.2915
C 24 9.5394 4.3589 6.0828 4.3589 7.0000 6.0828
H 25 5.2330 0.6200 1.8397 1.6200 2.6008 2.3716
H 26 4.6842 1.1766 1.4956 0.6200 2.4825 1.1121
H 27 5.4429 1.6200 2.3716 0.6200 3.3533 1.8397
H 28 5.9015 1.1767 2.5558 0.6200 3.5505 2.3521
H 29 2.8292 2.8292 1.4158 3.3533 0.6201 2.2901
H 30 4.2101 1.7733 1.4158 1.2347 2.2901 0.6201
H 31 1.2347 4.0130 2.2901 4.2101 1.4158 2.6200
H 32 3.3533 3.3533 2.2901 2.8292 2.6200 1.4158
H 33 2.6200 7.5792 5.8809 7.4716 5.1927 5.7415
H 34 8.2506 3.1512 4.8281 3.5889 5.6148 5.1245
H 35 7.4597 2.4059 4.0506 2.9561 4.8210 4.3997
H 36 1.4157 6.1647 4.4726 6.4222 3.5192 4.8212
H 37 10.0958 4.9340 6.6486 4.8707 7.5792 6.6018
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 4.5826 4.3589 4.0000 0.0000
C 17 1.7320 2.0000 2.6457 6.2450 0.0000
C 18 2.6457 3.0000 3.4641 7.2111 1.0000 0.0000
C 19 3.4641 3.6056 4.3589 7.9373 1.7321 1.0001
C 20 6.2450 6.0828 5.5678 1.7321 7.9373 8.8882
C 21 3.6056 3.4641 4.5826 7.8102 2.0000 1.7321
C 22 3.0000 2.6458 4.0000 6.9282 1.7321 2.0000
C 23 7.0000 6.9282 6.2450 2.6458 8.7178 9.6437
C 24 7.8102 7.8102 7.0000 3.6056 9.5394 10.4403
H 25 3.8242 3.5191 3.3533 0.8743 5.4428 6.4222
H 26 2.8442 3.0148 2.0403 2.1114 4.5762 5.4651
H 27 3.5192 3.8242 2.6009 2.2901 5.2330 6.0634
H 28 4.0841 4.2047 3.2567 1.5201 5.8161 6.7008
H 29 2.2901 1.4158 2.6200 3.5192 3.3533 4.3433
H 30 2.2901 2.6200 1.4158 2.7431 4.0130 4.8708
H 31 1.4158 0.6201 2.2901 4.8708 1.7733 2.7431
H 32 1.4158 2.2901 0.6201 4.3433 2.8292 3.5192
H 33 4.0131 4.2101 4.8708 8.5255 2.2901 1.4158
H 34 6.7558 6.5338 6.1177 2.1829 8.4274 9.3908
H 35 5.9981 5.7469 5.3983 1.4155 7.6548 8.6244
H 36 3.3533 2.8292 4.3433 6.9559 2.2901 2.6200
H 37 8.3333 8.3704 7.4970 4.2100 10.0650 10.9510
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 9.6437 0.0000
C 21 1.0000 9.5394 0.0000
C 22 1.7320 8.6603 1.0000 0.0000
C 23 10.4403 1.0000 10.3923 9.5394 0.0000
C 24 11.2694 2.0000 11.2694 10.4403 1.0000 0.0000
H 25 7.1151 2.6009 6.9559 6.0634 3.5192 4.4726
H 26 6.3083 3.5505 6.3870 5.6452 4.2047 4.9753
H 27 6.9559 3.3533 7.1151 6.4222 3.8242 4.4726
H 28 7.5482 2.4825 7.6142 6.8485 3.0148 3.7437
H 29 4.8212 5.2331 4.4726 3.5191 6.1648 7.1151
H 30 5.7415 4.2029 5.8809 5.1928 4.8399 5.5843
H 31 3.2069 6.6019 2.9435 2.0699 7.4716 8.3705
H 32 4.4727 5.8193 4.8213 4.3434 6.4222 7.1151
H 33 0.6200 10.2247 1.4158 2.2901 11.0075 11.8231
H 34 10.1194 0.6200 9.9726 9.0712 1.0813 1.9884
H 35 9.3390 0.6200 9.1797 8.2754 1.5968 2.5913
H 36 2.2900 8.6824 1.4158 0.6200 9.5919 10.5178
H 37 11.7968 2.6199 11.8230 11.0075 1.6199 0.6200
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 1.7346 0.0000
H 27 2.2400 0.8768 0.0000
H 28 1.7346 1.2399 0.8768 0.0000
H 29 2.6458 2.8996 3.7760 3.8537 0.0000
H 30 2.2701 0.6534 1.2346 1.8414 2.8060 0.0000
H 31 4.0131 3.6260 4.4422 4.8032 1.6200 3.2401
H 32 3.7759 2.2732 2.6457 3.4074 3.2401 1.6200
H 33 7.7106 6.8522 7.4716 8.0911 5.4400 6.2701
H 34 3.0175 4.1207 3.9640 3.0901 5.5966 4.7740
H 35 2.2280 3.4423 3.4017 2.5289 4.7998 4.0920
H 36 6.0828 5.8406 6.6526 7.0104 3.4641 5.4400
H 37 5.0728 5.4903 4.9340 4.2513 7.7106 6.0827
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 2.8060 0.0000
H 33 3.8242 4.9341 0.0000
H 34 7.0292 6.3937 10.7084 0.0000
H 35 6.2361 5.7092 9.9311 0.7971 0.0000
H 36 2.2145 4.7432 2.8059 9.0599 8.2630 0.0000
H 37 8.9385 7.5792 12.3423 2.5854 3.2096 11.0983
H 37
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H 37 0.0000
ATOMIC CHARGES
Cl 1 -0.0818811125
F 2 -0.1998474466
O 3 -0.4779143032
O 4 -0.4356686654
O 5 -0.4491524034
O 6 -0.2466287902
N 7 -0.2170956052
C 8 0.1932616377
C 9 0.1219212698
C 10 -0.0171496946
C 11 -0.0164346347
C 12 -0.0164346347
C 13 0.1306872245
C 14 -0.0158153417
C 15 -0.0158153417
C 16 0.3488899101
C 17 0.2565701171
C 18 0.1863656728
C 19 -0.0013234771
C 20 0.1526528228
C 21 0.0619944069
C 22 0.0498729380
C 23 -0.0646972512
C 24 -0.1158211119
H 25 0.0848746576
H 26 0.0270661080
H 27 0.0270661080
H 28 0.0270661080
H 29 0.0655150007
H 30 0.0655150007
H 31 0.0655343490
H 32 0.0655343490
H 33 0.0662952093
H 34 0.0837705669
H 35 0.0837705669
H 36 0.0845529207
H 37 0.1229028698
BOND ANGLES
10 8 3 C3 C3 O3 120.001
8 3 9 C3 O3 Car 120.001
16 8 3 C2 C3 O3 120.001
8 3 9 C3 O3 Car 120.001
25 8 3 HC C3 O3 60.002
8 3 9 C3 O3 Car 120.001
17 4 13 Car O3 Car 120.001
4 13 14 O3 Car Car 120.001
4 13 15 O3 Car Car 120.001
13 4 17 Car O3 Car 120.001
4 17 18 O3 Car Car 120.001
20 5 16 C3 O3 C2 119.998
16 5 20 C2 O3 C3 119.998
5 20 23 O3 C3 C1 120.001
5 20 34 O3 C3 HC 159.996
5 20 35 O3 C3 HC 79.997
22 7 17 Car Nar Car 120.001
7 17 18 Nar Car Car 119.998
17 7 22 Car Nar Car 120.001
7 22 36 Nar Car HC 119.998
3 8 10 O3 C3 C3 120.001
8 10 26 C3 C3 HC 89.996
8 10 27 C3 C3 HC 179.974
8 10 28 C3 C3 HC 90.004
16 8 10 C2 C3 C3 119.998
8 10 26 C3 C3 HC 89.996
8 10 27 C3 C3 HC 179.974
8 10 28 C3 C3 HC 90.004
25 8 10 HC C3 C3 179.974
8 10 26 C3 C3 HC 89.996
8 10 27 C3 C3 HC 179.974
8 10 28 C3 C3 HC 90.004
3 8 16 O3 C3 C2 120.001
10 8 16 C3 C3 C2 119.998
25 8 16 HC C3 C2 59.998
3 8 25 O3 C3 HC 60.002
10 8 25 C3 C3 HC 179.974
16 8 25 C2 C3 HC 59.998
12 9 11 Car Car Car 119.999
9 11 14 Car Car Car 120.001
9 11 29 Car Car HC 120.002
11 9 12 Car Car Car 119.999
9 12 15 Car Car Car 120.001
9 12 30 Car Car HC 120.002
27 10 26 HC C3 HC 90.000
28 10 26 HC C3 HC 179.974
26 10 27 HC C3 HC 90.000
28 10 27 HC C3 HC 90.000
26 10 28 HC C3 HC 179.974
27 10 28 HC C3 HC 90.000
29 11 14 HC Car Car 119.997
11 14 31 Car Car HC 119.997
14 11 29 Car Car HC 119.997
30 12 15 HC Car Car 119.997
12 15 32 Car Car HC 119.997
15 12 30 Car Car HC 119.997
15 13 14 Car Car Car 119.999
13 14 31 Car Car HC 120.002
14 13 15 Car Car Car 119.999
13 15 32 Car Car HC 120.002
33 19 21 HC Car Car 120.001
19 21 22 Car Car Car 120.001
21 19 33 Car Car HC 120.001
34 20 23 HC C3 C1 80.004
20 23 24 C3 C1 C1 179.974
35 20 23 HC C3 C1 160.002
20 23 24 C3 C1 C1 179.974
23 20 34 C1 C3 HC 80.004
35 20 34 HC C3 HC 79.999
23 20 35 C1 C3 HC 160.002
34 20 35 HC C3 HC 79.999
TORSION ANGLES
10 8 3 9 0.026
16 8 3 9 179.974
25 8 3 9 179.974
8 3 9 11 179.974
8 3 9 12 0.026
17 4 13 14 0.026
17 4 13 15 179.974
13 4 17 7 0.026
13 4 17 18 179.974
20 5 16 6 0.026
20 5 16 8 179.974
16 5 20 23 179.974
16 5 20 34 0.026
16 5 20 35 0.026
22 7 17 4 179.974
22 7 17 18 0.026
17 7 22 21 0.026
17 7 22 36 179.974
3 8 10 26 0.026
3 8 10 27 0.026
3 8 10 28 179.974
16 8 10 26 179.974
16 8 10 27 179.974
16 8 10 28 0.026
25 8 10 26 179.974
25 8 10 27 179.974
25 8 10 28 0.026
3 8 16 5 179.974
3 8 16 6 0.026
10 8 16 5 0.026
10 8 16 6 179.974
25 8 16 5 179.974
25 8 16 6 0.026
3 9 11 14 179.974
3 9 11 29 0.026
12 9 11 14 0.026
12 9 11 29 179.974
3 9 12 15 179.974
3 9 12 30 0.026
11 9 12 15 0.026
11 9 12 30 179.974
9 11 14 13 0.026
9 11 14 31 179.974
29 11 14 13 179.974
29 11 14 31 0.026
9 12 15 13 0.026
9 12 15 32 179.974
30 12 15 13 179.974
30 12 15 32 0.026
4 13 14 11 179.974
4 13 14 31 0.026
15 13 14 11 0.026
15 13 14 31 179.974
4 13 15 12 179.974
4 13 15 32 0.026
14 13 15 12 0.026
14 13 15 32 179.974
4 17 18 2 0.026
4 17 18 19 179.974
7 17 18 2 179.974
7 17 18 19 0.026
2 18 19 21 179.974
2 18 19 33 0.026
17 18 19 21 0.026
17 18 19 33 179.974
18 19 21 1 179.974
18 19 21 22 0.026
33 19 21 1 0.026
33 19 21 22 179.974
5 20 23 24 179.974
34 20 23 24 0.026
35 20 23 24 0.026
1 21 22 7 179.974
1 21 22 36 0.026
19 21 22 7 0.026
19 21 22 36 179.974
20 23 24 37 0.026
CHIRAL ATOMS
C 8 is chiral: counterclockwise
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