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ETHYL 3,5-DIMETHYLISOXAZOLE-4-CARBOXYLATE
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ID: BP-10525
CAS:17147-42-1 Supplier:BroadPharm SMILES:c1(c(onc1C)C)C(=O)OCC FORMULA: C8H11NO3
MASS: 169.1778
EXACT MASS: 169.0738932
INTERATOMIC DISTANCES
C 1 N 2 O 3 C 4 C 5 C 6
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C 1 0.0000
N 2 2.3150 0.0000
O 3 2.3215 1.4389 0.0000
C 4 1.4379 2.3049 1.4178 0.0000
C 5 1.4264 1.4354 2.3260 2.3117 0.0000
C 6 1.4198 3.6938 3.6947 2.5464 2.5400 0.0000
O 7 2.4819 4.7670 4.3720 2.9895 3.8335 1.4462
O 8 2.4727 4.3844 4.7712 3.8306 2.9905 1.4294
C 9 2.5649 3.7053 2.5441 1.4441 3.7108 3.1163
C 10 2.5477 2.5588 3.7177 3.7038 1.4346 3.1089
C 11 3.7859 5.8068 6.1073 5.0357 4.4190 2.4912
C 12 4.9680 6.7500 7.2582 6.3094 5.3170 3.8063
O 7 O 8 C 9 C 10 C 11 C 12
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O 7 0.0000
O 8 2.4851 0.0000
C 9 2.8417 4.5417 0.0000
C 10 4.5497 2.8558 5.0494 0.0000
C 11 2.8859 1.4286 5.4847 4.1749 0.0000
C 12 4.3185 2.4953 6.8745 4.7078 1.4328 0.0000
ATOMIC CHARGES
C 1 0.1250834893
N 2 -0.0815287183
O 3 -0.3578556407
C 4 0.1606489137
C 5 0.1068677822
C 6 0.3452287041
O 7 -0.2447474984
O 8 -0.4453418454
C 9 0.0755935656
C 10 0.0558737704
C 11 0.2088954896
C 12 0.0512819879
BOND ANGLES
2 3 4 Nar O2 Car 107.578
3 4 1 O2 Car Car 108.770
4 3 2 Car O2 Nar 107.578
3 2 5 O2 Nar Car 108.044
TORSION ANGLES
3 2 5 1 0.026
3 2 5 10 179.974
2 3 4 1 0.026
2 3 4 9 179.974
3 4 1 5 0.026
3 4 1 6 179.974
9 4 1 5 179.974
9 4 1 6 0.026
2 5 1 4 0.026
2 5 1 6 179.974
10 5 1 4 179.974
10 5 1 6 0.026
7 6 1 4 0.026
7 6 1 5 179.974
8 6 1 4 179.974
8 6 1 5 0.026
11 8 6 1 179.974
11 8 6 7 0.026
12 11 8 6 179.974
4 3 2 5 0.026
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