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3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydro-2(3H)-furanone hydrochloride |
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ID: BBC/465 CAS:54-71-7 Supplier:Aronis SMILES:c1(n(cnc1)C)C[C@@H]1[C@@H](C(=O)OC1)CC.Cl FORMULA: C11H17ClN2O2
MASS: 244.7179
EXACT MASS: 244.0978555
INTERATOMIC DISTANCES
C 1 N 2 C 3 N 4 O 5 C 6
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C 1 0.0000
N 2 1.3260 0.0000
C 3 4.4286 4.6328 0.0000
N 4 2.1511 2.1531 6.5130 0.0000
O 5 4.0659 3.8928 1.3308 5.9605 0.0000
C 6 2.3045 2.7821 2.1490 4.4330 2.1492 0.0000
C 7 1.3336 2.3738 3.4392 3.4418 3.4393 1.3308
C 8 2.1536 1.3326 5.9651 1.3352 5.1862 4.0779
C 9 3.5626 4.1122 1.3322 5.7122 2.1575 1.3325
C 10 1.3302 2.1492 5.7059 1.3266 5.3959 3.5591
C 11 2.7762 2.5892 2.1444 4.6366 1.3242 1.3248
O 12 5.7431 5.9663 1.3369 7.8432 2.3802 3.4441
Cl 13 4.1404 3.4872 8.1166 2.2434 7.2864 6.2220
C 14 2.3652 1.3287 3.9787 3.4415 2.9628 2.6543
C 15 4.2144 5.0465 2.3700 6.3213 3.4405 2.3646
C 16 5.5382 6.3114 2.7799 7.6531 4.0734 3.5578
C 7 C 8 C 9 C 10 C 11 O 12
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C 7 0.0000
C 8 3.4484 0.0000
C 9 2.3702 5.4103 0.0000
C 10 2.3692 2.1538 4.7330 0.0000
C 11 2.3681 3.9028 2.1509 4.1042 0.0000
O 12 4.6839 7.2980 2.3726 6.9995 3.4422 0.0000
Cl 13 5.4737 2.1562 7.5522 3.5687 6.0315 9.4471
C 14 2.8979 2.3692 3.8468 3.4377 1.8385 5.2541
C 15 2.8861 6.2648 1.3216 5.1684 3.4314 2.8946
C 16 4.2146 7.5596 2.2978 6.4996 4.4243 2.6460
Cl 13 C 14 C 15 C 16
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Cl 13 0.0000
C 14 4.3653 0.0000
C 15 8.3444 5.0133 0.0000
C 16 9.6578 6.1436 1.3333 0.0000
ATOMIC CHARGES
C 1 0.0577494627
N 2 -0.3104511980
C 3 0.3165551986
N 4 -0.2226966721
O 5 -0.4484764961
C 6 0.0602802023
C 7 0.0496984537
C 8 0.1783712902
C 9 0.1030124350
C 10 0.1133054937
C 11 0.2092483163
O 12 -0.2501182565
Cl 13 0.0000000000
C 14 0.1317263814
C 15 0.0112231929
C 16 0.0005721959
BOND ANGLES
3 5 11 C2 O3 C3 107.738
5 11 6 O3 C3 C3 108.455
4 8 2 Nar Car Nar 107.622
8 2 1 Car Nar Car 108.207
15 9 6 C3 C3 C3 125.980
9 6 7 C3 C3 C3 125.729
6 9 15 C3 C3 C3 125.980
2 8 4 Nar Car Nar 107.622
8 4 10 Car Nar Car 108.029
11 5 3 C3 O3 C2 107.738
5 3 9 O3 C2 C3 108.224
TORSION ANGLES
8 2 1 7 179.974
8 2 1 10 0.026
14 2 1 7 0.026
14 2 1 10 179.974
12 3 9 6 179.974
12 3 9 15 0.026
5 3 9 6 0.026
5 3 9 15 179.974
8 4 10 1 0.026
3 5 11 6 0.026
9 6 7 1 179.974
11 6 7 1 0.026
6 7 1 2 0.026
6 7 1 10 179.974
4 8 2 1 0.026
4 8 2 14 179.974
3 9 6 7 179.974
3 9 6 11 0.026
15 9 6 7 0.026
15 9 6 11 179.974
4 10 1 2 0.026
4 10 1 7 179.974
5 11 6 7 179.974
5 11 6 9 0.026
3 9 15 16 0.026
6 9 15 16 179.974
2 8 4 10 0.026
11 5 3 9 0.026
11 5 3 12 179.974
CHIRAL ATOMS
N 2 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 9 is chiral: counterclockwise
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