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2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-ol |
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ID: API-28892 CAS:103788-65-4 Supplier:APIchem SMILES:o1c(c(nc1c1ccccc1)CCO)C ChemMol.com FORMULA: C12H13NO2
MASS: 203.2371
EXACT MASS: 203.0946287
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
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O 1 0.0000
O 2 4.2636 0.0000
N 3 1.6180 3.0884 0.0000
C 4 1.6180 2.6458 1.0000 0.0000
C 5 2.5876 1.7320 1.7820 1.0000 0.0000
C 6 1.0000 3.5129 1.6180 1.0000 1.7820 0.0000
C 7 1.0000 4.0554 1.0000 1.6181 2.5877 1.6181
C 8 1.7820 4.8530 1.7820 2.5877 3.5202 2.5877
C 9 3.3318 1.0000 2.0886 1.7320 1.0000 2.6767
C 10 1.7820 3.8234 2.5876 1.7820 2.1756 1.0000
C 11 2.0886 5.7644 2.6767 3.3318 4.3155 3.0609
C 12 2.6767 4.8968 2.0886 3.0609 3.8543 3.3318
C 13 3.0883 6.5828 3.5129 4.2636 5.2268 4.0554
C 14 3.5129 5.8381 3.0883 4.0554 4.8530 4.2636
C 15 3.6779 6.6152 3.6779 4.5664 5.4574 4.5664
H 16 2.4337 2.1829 2.0509 1.0812 0.6200 1.4933
H 17 3.1347 1.4156 2.3986 1.5968 0.6200 2.2510
H 18 3.7159 1.0812 2.2948 2.1829 1.5968 3.1693
H 19 2.9195 1.5968 1.5291 1.4156 1.0812 2.4138
H 20 1.5991 4.3916 2.7749 2.1362 2.7019 1.1766
H 21 2.3514 4.1273 3.1982 2.3513 2.5891 1.6200
H 22 2.1362 3.2740 2.5417 1.5990 1.7132 1.1766
H 23 1.8744 5.8812 2.8379 3.3269 4.3268 2.8744
H 24 2.8379 4.4276 1.8744 2.8744 3.5519 3.3269
H 25 3.4493 7.1385 4.0544 4.7470 5.7278 4.4417
H 26 4.0544 5.9978 3.4493 4.4417 5.1675 4.7470
H 27 4.2849 7.1868 4.2849 5.1831 6.0662 5.1831
H 28 4.7470 0.6200 3.4494 3.1408 2.2901 4.0544
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 3.0609 3.8543 0.0000
C 10 2.5877 3.5202 3.1718 0.0000
C 11 1.7320 1.0000 4.7650 3.8543 0.0000
C 12 1.7320 1.0000 3.9360 4.3155 1.7320 0.0000
C 13 2.6457 1.7320 5.5850 4.8530 1.0000 2.0000
C 14 2.6457 1.7320 4.8969 5.2268 2.0000 1.0000
C 15 3.0000 2.0000 5.6417 5.4574 1.7320 1.7320
H 16 2.6729 3.6584 1.5968 1.6410 4.3500 4.1333
H 17 3.2017 4.1399 1.0812 2.4210 4.9257 4.4612
H 18 3.2946 3.9747 0.6200 3.7463 4.9337 3.8984
H 19 2.5234 3.2653 0.6200 3.0799 4.1976 3.3165
H 20 2.5417 3.3805 3.6809 0.6200 3.5578 4.2619
H 21 3.1982 4.1143 3.5861 0.6200 4.3888 4.9287
H 22 2.7749 3.7583 2.7094 0.6200 4.2216 4.4556
H 23 1.8397 1.4158 4.8924 3.5519 0.6201 2.2901
H 24 1.8397 1.4158 3.5000 4.3268 2.2901 0.6201
H 25 3.1408 2.2901 6.1387 5.1675 1.4158 2.6200
H 26 3.1408 2.2901 5.0989 5.7278 2.6200 1.4158
H 27 3.6200 2.6200 6.2222 6.0662 2.2901 2.2901
H 28 4.4416 5.1675 1.4158 4.4210 6.1142 5.0989
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.7320 0.0000
C 15 1.0000 1.0000 0.0000
H 16 5.3067 5.1307 5.6447 0.0000
H 17 5.8438 5.4580 6.0757 0.7971 0.0000
H 18 5.6819 4.8105 5.6289 2.2064 1.6889 0.0000
H 19 4.9915 4.2771 5.0251 1.6889 1.4515 0.7971
H 20 4.5415 5.1118 5.2308 2.2133 3.0057 4.2290
H 21 5.3815 5.8302 6.0271 1.9960 2.7125 4.1849
H 22 5.2198 5.4108 5.7423 1.1205 1.8594 3.3097
H 23 1.4158 2.6200 2.2901 4.2723 4.9167 5.1321
H 24 2.6200 1.4158 2.2901 3.9083 4.1364 3.3948
H 25 0.6201 2.2901 1.4158 5.7637 6.3397 6.2615
H 26 2.2901 0.6201 1.4158 5.4994 5.7557 4.9389
H 27 1.4158 1.4158 0.6200 6.2622 6.6835 6.1833
H 28 6.8818 5.9978 6.8304 2.7806 2.0285 1.2046
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.5169 0.0000
H 21 3.5720 0.8768 0.0000
H 22 2.7151 1.2400 0.8768 0.0000
H 23 4.3630 3.1790 4.0398 3.9869 0.0000
H 24 2.8826 4.3618 4.9467 4.3801 2.8060 0.0000
H 25 5.5546 4.7971 5.6597 5.5824 1.6200 3.2401
H 26 4.4863 5.6508 6.3389 5.8696 3.2401 1.6200
H 27 5.6035 5.8246 6.6305 6.3594 2.8059 2.8059
H 28 1.9203 4.9784 4.7409 3.8827 6.2806 4.5826
H 25 H 26 H 27 H 28
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H 25 0.0000
H 26 2.8060 0.0000
H 27 1.6200 1.6200 0.0000
H 28 7.4569 6.0959 7.3799 0.0000
ATOMIC CHARGES
O 1 -0.4402449346
O 2 -0.3946336168
N 3 -0.2136560202
C 4 0.0849239613
C 5 0.0161742172
C 6 0.1257938252
C 7 0.2276467157
C 8 0.0369048725
C 9 0.0497079909
C 10 -0.0045012844
C 11 -0.0494985435
C 12 -0.0494985435
C 13 -0.0610379626
C 14 -0.0610379626
C 15 -0.0617189283
H 16 0.0351557321
H 17 0.0351557321
H 18 0.0560705957
H 19 0.0560705957
H 20 0.0308272824
H 21 0.0308272824
H 22 0.0308272824
H 23 0.0625091153
H 24 0.0625091153
H 25 0.0617778905
H 26 0.0617778905
H 27 0.0617585998
H 28 0.2094090997
BOND ANGLES
7 1 6 Car O2 Car 108.003
1 6 10 O2 Car C3 126.000
6 1 7 Car O2 Car 108.003
1 7 8 O2 Car Car 126.001
28 2 9 HO O3 C3 120.002
2 9 18 O3 C3 HC 79.998
2 9 19 O3 C3 HC 159.999
9 2 28 C3 O3 HO 120.002
7 3 4 Car Nar Car 108.003
3 4 5 Nar Car C3 126.000
3 4 6 Nar Car Car 107.998
4 3 7 Car Nar Car 108.003
3 7 8 Nar Car Car 126.001
6 4 5 Car Car C3 126.001
4 5 9 Car C3 C3 120.003
4 5 16 Car C3 HC 79.998
4 5 17 Car C3 HC 159.999
5 4 6 C3 Car Car 126.001
4 6 10 Car Car C3 126.001
16 5 9 HC C3 C3 160.000
5 9 18 C3 C3 HC 160.000
5 9 19 C3 C3 HC 79.999
17 5 9 HC C3 C3 79.999
5 9 18 C3 C3 HC 160.000
5 9 19 C3 C3 HC 79.999
9 5 16 C3 C3 HC 160.000
17 5 16 HC C3 HC 80.001
9 5 17 C3 C3 HC 79.999
16 5 17 HC C3 HC 80.001
12 8 11 Car Car Car 119.999
8 11 13 Car Car Car 120.001
8 11 23 Car Car HC 120.002
11 8 12 Car Car Car 119.999
8 12 14 Car Car Car 120.001
8 12 24 Car Car HC 120.002
19 9 18 HC C3 HC 80.001
18 9 19 HC C3 HC 80.001
21 10 20 HC C3 HC 90.000
22 10 20 HC C3 HC 179.974
20 10 21 HC C3 HC 90.000
22 10 21 HC C3 HC 90.000
20 10 22 HC C3 HC 179.974
21 10 22 HC C3 HC 90.000
23 11 13 HC Car Car 119.997
11 13 15 Car Car Car 120.001
11 13 25 Car Car HC 119.997
13 11 23 Car Car HC 119.997
24 12 14 HC Car Car 119.997
12 14 15 Car Car Car 120.001
12 14 26 Car Car HC 119.997
14 12 24 Car Car HC 119.997
25 13 15 HC Car Car 120.002
13 15 27 Car Car HC 120.001
15 13 25 Car Car HC 120.002
26 14 15 HC Car Car 120.002
14 15 27 Car Car HC 120.001
15 14 26 Car Car HC 120.002
TORSION ANGLES
7 1 6 4 0.026
7 1 6 10 179.974
6 1 7 3 0.026
6 1 7 8 179.974
28 2 9 5 179.974
28 2 9 18 0.026
28 2 9 19 0.026
7 3 4 5 179.974
7 3 4 6 0.026
4 3 7 1 0.026
4 3 7 8 179.974
3 4 5 9 0.026
3 4 5 16 179.974
3 4 5 17 179.974
6 4 5 9 179.974
6 4 5 16 0.026
6 4 5 17 0.026
3 4 6 1 0.026
3 4 6 10 179.974
5 4 6 1 179.974
5 4 6 10 0.026
4 5 9 2 179.974
4 5 9 18 0.026
4 5 9 19 0.026
16 5 9 2 0.026
16 5 9 18 179.974
16 5 9 19 179.974
17 5 9 2 0.026
17 5 9 18 179.974
17 5 9 19 179.974
1 6 10 20 0.026
1 6 10 21 179.974
1 6 10 22 179.974
4 6 10 20 179.974
4 6 10 21 0.026
4 6 10 22 0.026
1 7 8 11 0.026
1 7 8 12 179.974
3 7 8 11 179.974
3 7 8 12 0.026
7 8 11 13 179.974
7 8 11 23 0.026
12 8 11 13 0.026
12 8 11 23 179.974
7 8 12 14 179.974
7 8 12 24 0.026
11 8 12 14 0.026
11 8 12 24 179.974
8 11 13 15 0.026
8 11 13 25 179.974
23 11 13 15 179.974
23 11 13 25 0.026
8 12 14 15 0.026
8 12 14 26 179.974
24 12 14 15 179.974
24 12 14 26 0.026
11 13 15 14 0.026
11 13 15 27 179.974
25 13 15 14 179.974
25 13 15 27 0.026
12 14 15 13 0.026
12 14 15 27 179.974
26 14 15 13 179.974
26 14 15 27 0.026
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