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Bufexamac |
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ID: API-45751 CAS:2438-72-4 Supplier:APIchem SMILES:O(CCCC)c1ccc(CC(=O)NO)cc1 ChemMol.com FORMULA: C12H17NO3
MASS: 223.2683
EXACT MASS: 223.1208434
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
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O 1 0.0000
O 2 4.3589 0.0000
O 3 6.2450 2.0000 0.0000
N 4 5.5678 1.7320 1.0000 0.0000
C 5 1.7320 6.0828 7.9373 7.2111 0.0000
C 6 2.6457 6.9282 8.7178 7.9373 1.0000 0.0000
C 7 1.0000 5.1962 7.0000 6.2450 1.0000 1.7320
C 8 3.0000 2.0000 3.4641 2.6458 4.5826 5.2915
C 9 1.0000 3.4641 5.2915 4.5826 2.6457 3.4641
C 10 3.4641 7.8102 9.6437 8.8882 1.7320 1.0000
C 11 4.0000 1.7321 2.6458 1.7321 5.5678 6.2450
C 12 2.6458 1.7320 3.6055 3.0000 4.3589 5.1962
C 13 2.6457 3.0000 4.3589 3.4641 4.0000 4.5826
C 14 1.7321 2.6457 4.5826 4.0000 3.4641 4.3589
C 15 1.7320 3.6056 5.1962 4.3589 3.0000 3.6055
C 16 4.5826 1.0000 1.7320 1.0000 6.2450 7.0000
H 17 2.1828 6.5338 8.4274 7.7334 0.6200 1.0813
H 18 1.4155 5.7469 7.6548 6.9829 0.6200 1.5968
H 19 2.4059 6.5469 8.2784 7.4664 1.0812 0.6200
H 20 3.1512 7.3422 9.0740 8.2567 1.5968 0.6200
H 21 1.0812 4.8211 6.5507 5.7557 1.5967 2.1829
H 22 1.5968 5.6149 7.3456 6.5416 1.0812 1.4155
H 23 3.8121 8.1043 9.8833 9.0888 2.1114 1.1766
H 24 4.0130 8.3704 10.2247 9.4829 2.2901 1.6200
H 25 3.1995 7.5557 9.4387 8.7271 1.5200 1.1766
H 26 4.5875 2.0295 2.4059 1.4156 6.1177 6.7558
H 27 3.9399 2.3451 3.1512 2.1829 5.3983 5.9981
H 28 3.1408 1.2347 3.2069 2.7431 4.8708 5.7415
H 29 3.1407 3.3533 4.4726 3.5192 4.3433 4.8212
H 30 1.8397 2.8292 4.8212 4.3433 3.5192 4.4726
H 31 1.8396 4.2100 5.7415 4.8708 2.7431 3.2069
H 32 5.8193 2.2901 1.4158 0.6201 7.4070 8.0774
H 33 6.8428 2.6200 0.6200 1.4158 8.5255 9.2900
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.6055 0.0000
C 9 1.7320 2.0000 0.0000
C 10 2.6457 6.2450 4.3589 0.0000
C 11 4.5826 1.0000 3.0000 7.2111 0.0000
C 12 3.4641 1.0001 1.7321 6.0828 1.7321 0.0000
C 13 3.0000 1.0000 1.7320 5.5678 1.7320 1.7321
C 14 2.6458 1.7321 1.0001 5.1962 2.6458 1.0000
C 15 2.0000 1.7320 1.0000 4.5826 2.6457 2.0000
C 16 5.2915 1.7321 3.6056 7.9373 1.0001 2.0000
H 17 1.5967 5.1245 3.1512 1.4156 6.1176 4.8281
H 18 1.0812 4.3997 2.4059 2.1829 5.3983 4.0506
H 19 1.4155 4.8262 3.1021 1.5967 5.7556 4.8211
H 20 2.1829 5.6193 3.8917 1.0812 6.5415 5.6149
H 21 0.6200 3.1102 1.4155 3.1512 4.0630 3.1022
H 22 0.6200 3.8982 2.1829 2.4059 4.8385 3.8918
H 23 2.9083 6.4445 4.6402 0.6200 7.3846 6.3723
H 24 3.2380 6.8428 4.9340 0.6200 7.8144 6.6486
H 25 2.5121 6.1022 4.1517 0.6200 7.0878 5.8449
H 26 5.1245 1.5967 3.5889 7.7334 0.6200 2.3451
H 27 4.3997 1.0812 2.9560 6.9829 0.6199 2.0295
H 28 4.0130 1.4158 2.2901 6.6018 1.8397 0.6200
H 29 3.3533 1.4157 2.2900 5.8193 1.8396 2.2901
H 30 2.8292 2.2901 1.4158 5.2330 3.1408 1.4158
H 31 1.7732 2.2900 1.4157 4.2029 3.1407 2.6200
H 32 6.4222 2.8292 4.8212 9.0479 1.8397 3.3533
H 33 7.5792 4.0131 5.8809 10.2247 3.1408 4.2100
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 2.0000 0.0000
C 15 1.0000 1.7321 0.0000
C 16 2.6458 3.0000 3.4641 0.0000
H 17 4.5875 3.8917 3.5889 6.7558 0.0000
H 18 3.9399 3.1021 2.9561 5.9981 0.7971 0.0000
H 19 4.0630 4.0507 3.1102 6.5507 1.4515 1.6888
H 20 4.8385 4.8282 3.8982 7.3456 1.6889 2.2064
H 21 2.4267 2.4059 1.4332 4.8263 2.2063 1.6888
H 22 3.1671 3.1513 2.1944 5.6193 1.6888 1.4515
H 23 5.6972 5.5323 4.7390 8.1613 1.9301 2.6421
H 24 6.1810 5.7415 5.1927 8.5255 1.8777 2.6726
H 25 5.5055 4.9156 4.5067 7.7565 1.0254 1.8217
H 26 2.1829 3.2657 3.1512 1.0813 6.6798 5.9751
H 27 1.4155 2.8113 2.4059 1.5968 5.9751 5.2965
H 28 2.2901 1.4158 2.6200 1.7732 5.3074 4.5177
H 29 0.6200 2.6200 1.4158 2.8292 4.9496 4.3562
H 30 2.6200 0.6200 2.2901 3.3533 3.8653 3.0690
H 31 1.4158 2.2901 0.6200 4.0130 3.3572 2.8258
H 32 3.5191 4.3433 4.4726 1.4158 7.9536 7.2260
H 33 4.8708 5.1927 5.7415 2.2901 9.0238 8.2551
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7971 0.0000
H 21 1.7320 2.5292 0.0000
H 22 0.9349 1.7320 0.7971 0.0000
H 23 1.6343 0.8923 3.3355 2.5474 0.0000
H 24 2.2128 1.6309 3.7599 3.0231 0.8768 0.0000
H 25 1.7880 1.5201 3.0828 2.4199 1.2400 0.8768
H 26 6.2450 7.0214 4.5826 5.3421 7.8788 8.3422
H 27 5.4746 6.2450 3.8383 4.5826 7.1089 7.5956
H 28 5.3920 6.1817 3.6870 4.4691 6.9178 7.1535
H 29 4.2619 5.0067 2.7467 3.4185 5.8870 6.4384
H 30 4.2428 4.9904 2.7169 3.3947 5.6264 5.7415
H 31 2.6630 3.4290 1.1541 1.7992 4.2961 4.8212
H 32 7.5764 8.3563 5.8977 6.6669 9.2089 9.6526
H 33 8.8382 9.6320 7.1158 7.9079 10.4510 10.8101
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 7.6358 0.0000
H 27 6.9105 0.7971 0.0000
H 28 6.3310 2.3980 2.2859 0.0000
H 29 5.8173 2.1355 1.3414 2.8059 0.0000
H 30 4.8869 3.7574 3.3700 1.6200 3.2400 0.0000
H 31 4.2001 3.5955 2.8161 3.2400 1.6200 2.8059
H 32 8.9271 1.3414 2.1355 3.1864 3.4641 4.7432
H 33 10.0316 2.8161 3.5956 3.8242 4.9340 5.4400
H 31 H 32 H 33
---------------------------------
H 31 0.0000
H 32 4.9340 0.0000
H 33 6.2700 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.4919630521
O 2 -0.2733807461
O 3 -0.2951756446
N 4 -0.1972262805
C 5 -0.0188797466
C 6 -0.0528361517
C 7 0.0895742115
C 8 -0.0383339867
C 9 0.1205163687
C 10 -0.0651707548
C 11 0.0510610522
C 12 -0.0546598513
C 13 -0.0546598513
C 14 -0.0196719561
C 15 -0.0196719561
C 16 0.2397553572
H 17 0.0297806312
H 18 0.0297806312
H 19 0.0263692236
H 20 0.0263692236
H 21 0.0696304094
H 22 0.0696304094
H 23 0.0229788384
H 24 0.0229788384
H 25 0.0229788384
H 26 0.0407590800
H 27 0.0407590800
H 28 0.0621530762
H 29 0.0621530762
H 30 0.0654088091
H 31 0.0654088091
H 32 0.1822035084
H 33 0.2413805057
BOND ANGLES
9 1 7 Car O3 C3 120.001
1 7 21 O3 C3 HC 79.995
1 7 22 O3 C3 HC 160.002
7 1 9 C3 O3 Car 120.001
1 9 14 O3 Car Car 119.998
1 9 15 O3 Car Car 120.001
33 3 4 HO O3 Nam 120.001
3 4 16 O3 Nam C2 120.001
3 4 32 O3 Nam HC 120.002
4 3 33 Nam O3 HO 120.001
32 4 16 HC Nam C2 119.997
16 4 32 C2 Nam HC 119.997
7 5 6 C3 C3 C3 120.001
5 6 10 C3 C3 C3 120.001
5 6 19 C3 C3 HC 79.995
5 6 20 C3 C3 HC 160.002
17 5 6 HC C3 C3 80.004
5 6 10 C3 C3 C3 120.001
5 6 19 C3 C3 HC 79.995
5 6 20 C3 C3 HC 160.002
18 5 6 HC C3 C3 160.002
5 6 10 C3 C3 C3 120.001
5 6 19 C3 C3 HC 79.995
5 6 20 C3 C3 HC 160.002
6 5 7 C3 C3 C3 120.001
5 7 21 C3 C3 HC 160.004
5 7 22 C3 C3 HC 79.997
17 5 7 HC C3 C3 159.996
5 7 21 C3 C3 HC 160.004
5 7 22 C3 C3 HC 79.997
18 5 7 HC C3 C3 79.997
5 7 21 C3 C3 HC 160.004
5 7 22 C3 C3 HC 79.997
6 5 17 C3 C3 HC 80.004
7 5 17 C3 C3 HC 159.996
18 5 17 HC C3 HC 79.999
6 5 18 C3 C3 HC 160.002
7 5 18 C3 C3 HC 79.997
17 5 18 HC C3 HC 79.999
19 6 10 HC C3 C3 160.004
6 10 23 C3 C3 HC 90.000
6 10 24 C3 C3 HC 179.974
6 10 25 C3 C3 HC 90.000
20 6 10 HC C3 C3 79.997
6 10 23 C3 C3 HC 90.000
6 10 24 C3 C3 HC 179.974
6 10 25 C3 C3 HC 90.000
10 6 19 C3 C3 HC 160.004
20 6 19 HC C3 HC 80.007
10 6 20 C3 C3 HC 79.997
19 6 20 HC C3 HC 80.007
22 7 21 HC C3 HC 80.007
21 7 22 HC C3 HC 80.007
12 8 11 Car Car C3 119.998
8 11 16 Car C3 C2 119.998
8 11 26 Car C3 HC 160.004
8 11 27 Car C3 HC 79.995
13 8 11 Car Car C3 120.001
8 11 16 Car C3 C2 119.998
8 11 26 Car C3 HC 160.004
8 11 27 Car C3 HC 79.995
11 8 12 C3 Car Car 119.998
8 12 14 Car Car Car 119.998
8 12 28 Car Car HC 120.000
13 8 12 Car Car Car 120.001
8 12 14 Car Car Car 119.998
8 12 28 Car Car HC 120.000
11 8 13 C3 Car Car 120.001
8 13 15 Car Car Car 120.001
8 13 29 Car Car HC 119.998
12 8 13 Car Car Car 120.001
8 13 15 Car Car Car 120.001
8 13 29 Car Car HC 119.998
15 9 14 Car Car Car 120.001
9 14 30 Car Car HC 120.000
14 9 15 Car Car Car 120.001
9 15 31 Car Car HC 119.998
24 10 23 HC C3 HC 90.000
25 10 23 HC C3 HC 179.974
23 10 24 HC C3 HC 90.000
25 10 24 HC C3 HC 90.000
23 10 25 HC C3 HC 179.974
24 10 25 HC C3 HC 90.000
26 11 16 HC C3 C2 79.998
27 11 16 HC C3 C2 160.007
16 11 26 C2 C3 HC 79.998
27 11 26 HC C3 HC 80.009
16 11 27 C2 C3 HC 160.007
26 11 27 HC C3 HC 80.009
28 12 14 HC Car Car 120.002
12 14 30 Car Car HC 120.002
14 12 28 Car Car HC 120.002
29 13 15 HC Car Car 120.002
13 15 31 Car Car HC 120.002
15 13 29 Car Car HC 120.002
TORSION ANGLES
9 1 7 5 179.974
9 1 7 21 0.026
9 1 7 22 0.026
7 1 9 14 179.974
7 1 9 15 0.026
33 3 4 16 179.974
33 3 4 32 0.026
3 4 16 2 0.026
3 4 16 11 179.974
32 4 16 2 179.974
32 4 16 11 0.026
7 5 6 10 179.974
7 5 6 19 0.026
7 5 6 20 0.026
17 5 6 10 0.026
17 5 6 19 179.974
17 5 6 20 179.974
18 5 6 10 0.026
18 5 6 19 179.974
18 5 6 20 179.974
6 5 7 1 179.974
6 5 7 21 0.026
6 5 7 22 0.026
17 5 7 1 0.026
17 5 7 21 179.974
17 5 7 22 179.974
18 5 7 1 0.026
18 5 7 21 179.974
18 5 7 22 179.974
5 6 10 23 179.974
5 6 10 24 180.000
5 6 10 25 0.026
19 6 10 23 0.026
19 6 10 24 180.000
19 6 10 25 179.974
20 6 10 23 0.026
20 6 10 24 180.000
20 6 10 25 179.974
12 8 11 16 0.026
12 8 11 26 179.974
12 8 11 27 179.974
13 8 11 16 179.974
13 8 11 26 0.026
13 8 11 27 0.026
11 8 12 14 179.974
11 8 12 28 0.026
13 8 12 14 0.026
13 8 12 28 179.974
11 8 13 15 179.974
11 8 13 29 0.026
12 8 13 15 0.026
12 8 13 29 179.974
1 9 14 12 179.974
1 9 14 30 0.026
15 9 14 12 0.026
15 9 14 30 179.974
1 9 15 13 179.974
1 9 15 31 0.026
14 9 15 13 0.026
14 9 15 31 179.974
8 11 16 2 0.026
8 11 16 4 179.974
26 11 16 2 179.974
26 11 16 4 0.026
27 11 16 2 179.974
27 11 16 4 0.026
8 12 14 9 0.026
8 12 14 30 179.974
28 12 14 9 179.974
28 12 14 30 0.026
8 13 15 9 0.026
8 13 15 31 179.974
29 13 15 9 179.974
29 13 15 31 0.026
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