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2-(chloromethyl)-5-propyl-1,3,4-oxadiazole |
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ID: BBC/512 CAS:33575-93-8 Supplier:Aronis SMILES:o1c(nnc1CCC)CCl FORMULA: C6H9ClN2O
MASS: 160.6015
EXACT MASS: 160.0403406
INTERATOMIC DISTANCES
O 1 C 2 N 3 N 4 C 5 C 6
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O 1 0.0000
C 2 0.8250 0.0000
N 3 1.3360 0.8291 0.0000
N 4 1.3360 1.3385 0.8250 0.0000
C 5 0.8250 1.3386 1.3385 0.8291 0.0000
C 6 1.4710 0.8250 1.4746 2.1384 2.1382 0.0000
Cl 7 1.7247 1.4289 2.2127 2.7523 2.5277 0.8250
C 8 1.4710 2.1382 2.1384 1.4746 0.8250 2.9070
C 9 2.2089 2.7527 2.5286 1.7269 1.4290 3.5639
C 10 2.8990 3.5212 3.3491 2.5517 2.1827 4.3153
Cl 7 C 8 C 9 C 10
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Cl 7 0.0000
C 8 3.1815 0.0000
C 9 3.9334 0.8251 0.0000
C 10 4.6093 1.4290 0.8250 0.0000
ATOMIC CHARGES
O 1 -0.4220136625
C 2 0.2424722469
N 3 -0.1103607943
N 4 -0.1116630692
C 5 0.2261770384
C 6 0.1812615370
Cl 7 -0.1031212375
C 8 0.0869652921
C 9 0.0097599983
C 10 0.0005226509
BOND ANGLES
8 5 1 C3 Car O2 126.132
5 1 2 Car O2 Car 108.435
3 2 6 Nar Car C3 126.129
2 6 7 Car C3 Cl 120.006
6 2 3 C3 Car Nar 126.129
2 3 4 Car Nar Nar 108.044
1 5 8 O2 Car C3 126.132
5 8 9 Car C3 C3 119.999
TORSION ANGLES
4 5 1 2 0.026
8 5 1 2 179.974
3 2 6 7 179.974
1 2 6 7 0.026
3 4 5 1 0.026
3 4 5 8 179.974
6 2 3 4 179.974
1 2 3 4 0.026
1 5 8 9 179.974
4 5 8 9 0.026
5 1 2 6 179.974
5 1 2 3 0.026
5 8 9 10 179.974
2 3 4 5 0.026
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