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4-(Phthalimide)cyclohexanol |
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ID: API-28792 CAS:104618-31-7 Supplier:APIchem SMILES:N1(C(=O)c2c(C1=O)cccc2)C1CCC(CC1)O ChemMol.com FORMULA: C14H15NO3
MASS: 245.2738
EXACT MASS: 245.1051933
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.7426 0.0000
C 3 0.7450 1.2000 0.0000
C 4 1.2017 0.7393 1.2003 0.0000
C 5 1.2058 1.1975 0.7471 0.7375 0.0000
C 6 0.7375 1.3212 1.3212 1.9171 1.9212 0.0000
O 7 1.3241 0.7457 1.9230 1.3229 1.9199 1.6154
O 8 1.3221 1.9170 0.7393 1.9171 1.3258 1.6126
C 9 1.2822 1.5505 1.9867 2.2694 2.4736 0.7432
C 10 1.2848 1.9880 1.5508 2.4725 2.2765 0.7447
C 11 1.9623 2.6088 2.2923 3.1638 3.0141 1.2885
C 12 1.9554 2.2877 2.6025 3.0028 3.1610 1.2822
C 13 1.9423 1.3625 1.9092 0.7504 1.2843 2.6393
C 14 1.9375 1.9034 1.3570 1.2885 0.7432 2.6334
C 15 2.2250 2.7320 2.7306 3.3889 3.3931 1.4875
O 16 2.9625 3.4547 3.4545 4.1225 4.1274 2.2250
C 17 2.4643 2.2196 2.0099 1.4910 1.2875 3.1952
C 18 2.4675 2.0117 2.2249 1.2958 1.4879 3.1986
O 7 O 8 C 9 C 10 C 11 C 12
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O 7 0.0000
O 8 2.6125 0.0000
C 9 1.4777 2.3531 0.0000
C 10 2.3575 1.4777 1.2875 0.0000
C 11 2.8410 2.1665 1.4874 0.7417 0.0000
C 12 2.1623 2.8329 0.7375 1.4822 1.2875 0.0000
C 13 1.6828 2.5885 2.9064 3.2202 3.9030 3.6436
C 14 2.5895 1.6739 3.2133 2.9013 3.6427 3.8912
C 15 2.7651 2.7623 1.2885 1.2859 0.7432 0.7468
O 16 3.4311 3.4316 1.9609 1.9607 1.2843 1.2864
C 17 2.7891 2.4122 3.6882 3.5574 4.2974 4.4016
C 18 2.4173 2.7892 3.5591 3.6933 4.4112 4.2948
C 13 C 14 C 15 O 16 C 17 C 18
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C 13 0.0000
C 14 1.4875 0.0000
C 15 4.0884 4.0816 0.0000
O 16 4.8150 4.8092 0.7375 0.0000
C 17 1.2864 0.7468 4.6756 5.4113 0.0000
C 18 0.7426 1.2935 4.6793 5.4145 0.7458 0.0000
ATOMIC CHARGES
N 1 -0.2245453947
C 2 0.2550431605
C 3 0.2550431605
C 4 0.0583536068
C 5 0.0583536068
C 6 0.0831406552
O 7 -0.2694901053
O 8 -0.2694901053
C 9 0.0228901193
C 10 0.0228901193
C 11 0.0345938318
C 12 0.0345938318
C 13 0.0046728596
C 14 0.0046728596
C 15 0.1521265605
O 16 -0.2231487425
C 17 0.0001499880
C 18 0.0001499880
BOND ANGLES
4 5 3 Car Car C2 107.892
5 3 1 Car C2 Nam 107.822
15 12 9 C3 C3 C3 120.469
12 9 6 C3 C3 C3 119.975
18 17 14 Car Car Car 120.143
17 14 5 Car Car Car 119.556
3 5 4 C2 Car Car 107.892
5 4 2 Car Car C2 108.364
9 12 15 C3 C3 C3 120.469
12 15 11 C3 C3 C3 119.556
14 17 18 Car Car Car 120.143
17 18 13 Car Car Car 119.589
TORSION ANGLES
4 2 1 3 0.026
4 2 1 6 179.974
7 2 1 3 179.974
7 2 1 6 0.026
5 3 1 2 0.026
5 3 1 6 179.974
8 3 1 2 179.974
8 3 1 6 0.026
13 4 2 1 179.974
13 4 2 7 0.026
5 4 2 1 0.026
5 4 2 7 179.974
14 5 3 1 179.974
14 5 3 8 0.026
4 5 3 1 0.026
4 5 3 8 179.974
9 6 1 2 0.026
9 6 1 3 179.974
10 6 1 2 179.974
10 6 1 3 0.026
12 9 6 1 179.974
12 9 6 10 0.026
11 10 6 1 179.974
11 10 6 9 0.026
15 11 10 6 0.026
15 12 9 6 0.026
18 13 4 2 179.974
18 13 4 5 0.026
17 14 5 3 179.974
17 14 5 4 0.026
16 15 11 10 179.974
12 15 11 10 0.026
18 17 14 5 0.026
17 18 13 4 0.026
3 5 4 2 0.026
3 5 4 13 179.974
14 5 4 2 179.974
14 5 4 13 0.026
9 12 15 11 0.026
9 12 15 16 179.974
14 17 18 13 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 15 is chiral: counterclockwise
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