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(R)-1-(4-Cyanophenyl)ethanol |
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ID: API-29037 CAS:101219-69-6 Supplier:APIchem SMILES:O=C(N)[C@@H](N)c1ccccc1 ChemMol.com FORMULA: C8H10N2O
MASS: 150.1778
EXACT MASS: 150.0793130
INTERATOMIC DISTANCES
O 1 N 2 N 3 C 4 C 5 C 6
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O 1 0.0000
N 2 2.6458 0.0000
N 3 1.7320 2.0000 0.0000
C 4 1.7320 1.0001 1.7320 0.0000
C 5 2.0000 1.7321 2.6457 1.0000 0.0000
C 6 3.0000 2.0000 3.4641 1.7321 1.0001 0.0000
C 7 1.7320 2.6458 3.0000 1.7320 1.0000 1.7321
C 8 1.0000 1.7321 1.0000 1.0000 1.7320 2.6458
C 9 3.6056 3.0000 4.3589 2.6458 1.7321 1.0000
C 10 2.6457 3.4641 4.0000 2.6457 1.7320 2.0000
C 11 3.4641 3.6056 4.5826 3.0000 2.0000 1.7321
H 12 1.8396 0.8744 1.2346 0.6200 1.6200 2.2901
H 13 3.3533 1.7732 3.5192 1.8397 1.4158 0.6200
H 14 1.2347 2.8292 2.7431 1.8396 1.4157 2.2901
H 15 2.8292 0.6200 1.7733 1.4158 2.2901 2.6200
H 16 3.1408 0.6200 2.6200 1.4158 1.8397 1.7732
H 17 4.2100 3.3533 4.8708 3.1408 2.2901 1.4158
H 18 2.8292 4.0130 4.3433 3.1407 2.2900 2.6200
H 19 4.0130 4.2101 5.1927 3.6200 2.6200 2.2901
H 20 1.8397 2.6200 0.6200 2.2900 3.1407 4.0130
H 21 2.2901 1.7732 0.6201 1.8397 2.8292 3.5191
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 2.0000 3.4641 0.0000
C 10 1.0000 3.0000 1.7321 0.0000
C 11 1.7320 3.6055 1.0001 1.0000 0.0000
H 12 2.2901 0.8743 3.2380 3.2380 3.6200 0.0000
H 13 2.2901 2.8292 1.4158 2.6200 2.2901 2.2901
H 14 0.6200 1.7732 2.6200 1.4158 2.2900 2.2900
H 15 3.1408 1.8397 3.6200 4.0131 4.2101 1.0001
H 16 2.8292 2.2901 2.7431 3.5192 3.4849 1.4674
H 17 2.6200 4.0130 0.6200 2.2901 1.4158 3.7058
H 18 1.4158 3.3533 2.2901 0.6200 1.4157 3.7058
H 19 2.2901 4.2100 1.4158 1.4158 0.6200 4.2400
H 20 3.3533 1.4158 4.8708 4.3433 5.0104 1.8396
H 21 3.3533 1.4158 4.4726 4.3433 4.8212 1.2346
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.8059 0.0000
H 15 2.3716 3.2380 0.0000
H 16 1.3800 3.1269 1.0739 0.0000
H 17 1.6200 3.2400 3.9665 3.0000 0.0000
H 18 3.2400 1.6200 4.5380 4.1077 2.8059 0.0000
H 19 2.8059 2.8059 4.8185 4.0601 1.6200 1.6199
H 20 4.1077 3.0000 2.3716 3.2400 5.4053 4.6200
H 21 3.4641 3.1864 1.3800 2.3715 4.9340 4.7432
H 19 H 20 H 21
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H 19 0.0000
H 20 5.6083 0.0000
H 21 5.4400 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.2739497017
N 2 -0.3163267046
N 3 -0.3277612443
C 4 0.1076283574
C 5 -0.0218635988
C 6 -0.0566213340
C 7 -0.0566213340
C 8 0.2318127464
C 9 -0.0614401535
C 10 -0.0614401535
C 11 -0.0617401904
H 12 0.0604742111
H 13 0.0620904839
H 14 0.0620904839
H 15 0.1191997040
H 16 0.1191997040
H 17 0.0617671958
H 18 0.0617671958
H 19 0.0617583614
H 20 0.1449879856
H 21 0.1449879856
BOND ANGLES
5 4 2 Car C3 N3 119.998
4 2 15 C3 N3 HC 119.998
4 2 16 C3 N3 HC 120.000
8 4 2 C2 C3 N3 120.001
4 2 15 C3 N3 HC 119.998
4 2 16 C3 N3 HC 120.000
12 4 2 HC C3 N3 60.002
4 2 15 C3 N3 HC 119.998
4 2 16 C3 N3 HC 120.000
16 2 15 HC N3 HC 120.002
15 2 16 HC N3 HC 120.002
20 3 8 HC Nam C2 120.002
21 3 8 HC Nam C2 119.997
8 3 20 C2 Nam HC 120.002
21 3 20 HC Nam HC 120.001
8 3 21 C2 Nam HC 119.997
20 3 21 HC Nam HC 120.001
2 4 5 N3 C3 Car 119.998
4 5 6 C3 Car Car 119.998
4 5 7 C3 Car Car 120.001
8 4 5 C2 C3 Car 120.001
4 5 6 C3 Car Car 119.998
4 5 7 C3 Car Car 120.001
12 4 5 HC C3 Car 179.974
4 5 6 C3 Car Car 119.998
4 5 7 C3 Car Car 120.001
2 4 8 N3 C3 C2 120.001
5 4 8 Car C3 C2 120.001
12 4 8 HC C3 C2 59.999
2 4 12 N3 C3 HC 60.002
5 4 12 Car C3 HC 179.974
8 4 12 C2 C3 HC 59.999
7 5 6 Car Car Car 120.001
5 6 9 Car Car Car 119.998
5 6 13 Car Car HC 120.000
6 5 7 Car Car Car 120.001
5 7 10 Car Car Car 120.001
5 7 14 Car Car HC 119.998
13 6 9 HC Car Car 120.002
6 9 11 Car Car Car 119.998
6 9 17 Car Car HC 120.002
9 6 13 Car Car HC 120.002
14 7 10 HC Car Car 120.002
7 10 11 Car Car Car 120.001
7 10 18 Car Car HC 120.002
10 7 14 Car Car HC 120.002
17 9 11 HC Car Car 120.000
9 11 19 Car Car HC 119.998
11 9 17 Car Car HC 120.000
18 10 11 HC Car Car 119.998
10 11 19 Car Car HC 120.001
11 10 18 Car Car HC 119.998
TORSION ANGLES
5 4 2 15 179.974
5 4 2 16 0.026
8 4 2 15 0.026
8 4 2 16 179.974
12 4 2 15 0.026
12 4 2 16 179.974
20 3 8 1 0.026
20 3 8 4 179.974
21 3 8 1 179.974
21 3 8 4 0.026
2 4 5 6 0.026
2 4 5 7 179.974
8 4 5 6 179.974
8 4 5 7 0.026
12 4 5 6 180.000
12 4 5 7 180.000
2 4 8 1 179.974
2 4 8 3 0.026
5 4 8 1 0.026
5 4 8 3 179.974
12 4 8 1 179.974
12 4 8 3 0.026
4 5 6 9 179.974
4 5 6 13 0.026
7 5 6 9 0.026
7 5 6 13 179.974
4 5 7 10 179.974
4 5 7 14 0.026
6 5 7 10 0.026
6 5 7 14 179.974
5 6 9 11 0.026
5 6 9 17 179.974
13 6 9 11 179.974
13 6 9 17 0.026
5 7 10 11 0.026
5 7 10 18 179.974
14 7 10 11 179.974
14 7 10 18 0.026
6 9 11 10 0.026
6 9 11 19 179.974
17 9 11 10 179.974
17 9 11 19 0.026
7 10 11 9 0.026
7 10 11 19 179.974
18 10 11 9 179.974
18 10 11 19 0.026
CHIRAL ATOMS
C 4 is chiral: clockwise
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