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4-Cyano-4กไ-n-pentylbiphenyl |
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ID: B184386 CAS:40817-08-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N#Cc1ccc(c2ccc(cc2)CCCCC)cc1 FORMULA: C18H19N
MASS: 249.3502
EXACT MASS: 249.1517496
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.8233 0.0000
C 3 3.7803 3.3000 0.0000
C 4 2.9741 2.4750 0.8250 0.0000
C 5 2.4750 2.1835 1.4301 0.8269 0.0000
C 6 2.8596 2.1861 1.4243 0.8212 1.4292 0.0000
C 7 4.3642 3.7803 0.8233 1.4280 2.1829 1.6458
C 8 4.1250 3.7803 0.8233 1.4280 1.6500 2.1770
C 9 1.4280 0.8250 2.4750 1.6500 1.4301 1.4316
C 10 2.1888 1.4357 2.1809 1.4285 1.6553 0.8250
C 11 1.6542 1.4337 2.1795 1.4264 0.8208 1.6502
C 12 4.9500 4.5931 1.4280 2.1821 2.4750 2.8523
C 13 5.1499 4.5924 1.4259 2.1807 2.8559 2.4708
C 14 5.4008 4.9417 1.6417 2.4667 2.9660 2.9630
C 15 6.2197 5.7667 2.4667 3.2917 3.7721 3.7688
C 16 6.7512 6.2279 2.9731 3.7795 4.3642 4.1208
C 17 8.1226 7.5597 4.3628 5.1499 5.7728 5.4049
C 18 7.5597 7.0482 3.7795 4.5924 5.1510 4.9458
C 19 8.9213 8.3714 5.1499 5.9472 6.5463 6.2237
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.4250 0.0000
C 9 2.9741 2.9741 0.0000
C 10 2.4708 2.8564 0.8326 0.0000
C 11 2.8544 2.4708 0.8290 1.4375 0.0000
C 12 1.6466 0.8250 3.7803 3.5940 3.2958 0.0000
C 13 0.8250 1.6430 3.7795 3.2958 3.5907 1.4208
C 14 1.4229 1.4187 4.1167 3.7704 3.7680 0.8155
C 15 2.1756 2.1729 4.9417 4.5827 4.5808 1.4187
C 16 2.4750 2.8538 5.4091 4.9458 5.1470 2.1774
C 17 3.7795 4.2818 6.7512 6.2228 6.5423 3.5901
C 18 3.3000 3.5929 6.2279 5.7708 5.9441 2.8538
C 19 4.5924 5.0140 7.5597 7.0432 7.3270 4.2818
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.8192 0.0000
C 15 1.4208 0.8250 0.0000
C 16 1.6500 1.4352 0.8275 0.0000
C 17 2.9741 2.8631 2.1865 1.4280 0.0000
C 18 2.4750 2.1899 1.4352 0.8250 0.8233 0.0000
C 19 3.7803 3.6021 2.8631 2.1821 0.8250 1.4280
C 19
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C 19 0.0000
ATOMIC CHARGES
N 1 -0.1908306591
C 2 0.1004132008
C 3 -0.0000192958
C 4 0.0000396584
C 5 0.0006884485
C 6 0.0006884485
C 7 -0.0003225279
C 8 -0.0003225279
C 9 0.0684478055
C 10 0.0102761819
C 11 0.0102761819
C 12 -0.0042665744
C 13 -0.0042665744
C 14 -0.0221875252
C 15 0.0263531455
C 16 0.0046770968
C 17 0.0000106785
C 18 0.0003447048
C 19 0.0000001335
BOND ANGLES
4 6 10 Car Car Car 120.391
6 10 9 Car Car Car 119.456
14 13 7 Car Car Car 119.858
13 7 3 Car Car Car 119.777
10 6 4 Car Car Car 120.391
6 4 5 Car Car Car 120.262
7 13 14 Car Car Car 119.858
13 14 12 Car Car Car 120.722
TORSION ANGLES
7 3 4 5 179.974
7 3 4 6 0.026
8 3 4 5 0.026
8 3 4 6 179.974
3 4 5 11 179.974
6 4 5 11 0.026
4 5 11 9 0.026
4 6 10 9 0.026
13 7 3 4 179.974
13 7 3 8 0.026
12 8 3 4 179.974
12 8 3 7 0.026
10 9 2 1 179.974
11 9 2 1 0.026
6 10 9 2 179.974
6 10 9 11 0.026
5 11 9 2 179.974
5 11 9 10 0.026
14 12 8 3 0.026
14 13 7 3 0.026
15 14 12 8 179.974
13 14 12 8 0.026
16 15 14 12 179.974
16 15 14 13 0.026
18 16 15 14 179.974
19 17 18 16 179.974
17 18 16 15 179.974
10 6 4 3 179.974
10 6 4 5 0.026
7 13 14 12 0.026
7 13 14 15 179.974
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