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3-[(3,6-dioxo-1,4-cyclohexadien-1-yl)(phenyl)amino]propanenitrile |
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ID: BBC/381 CAS:33253-67-7 Supplier:Aronis SMILES:C1(=CC(=O)C=CC1=O)N(c1ccccc1)CCC#N FORMULA: C15H12N2O2
MASS: 252.2680
EXACT MASS: 252.0898776
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 N 6
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C 1 0.0000
C 2 1.3333 0.0000
N 3 1.3350 2.3127 0.0000
C 4 1.3272 2.3034 2.3042 0.0000
C 5 2.3000 2.6585 3.5187 1.3272 0.0000
N 6 5.3340 4.8128 4.8066 6.6612 7.4186 0.0000
C 7 2.3034 1.3272 3.5242 2.6583 2.3034 5.8161
C 8 3.9955 3.5304 3.5198 5.3226 6.1008 1.3386
C 9 2.6585 2.3000 3.9935 2.3034 1.3333 7.0532
C 10 2.3107 3.5301 1.3334 2.6627 3.9899 5.8109
O 11 2.2962 3.5143 2.6539 1.3250 2.2962 7.4098
O 12 3.5143 2.2962 4.6089 3.9833 3.5143 5.8180
C 13 2.6642 2.3209 2.2973 3.9913 4.8024 2.6700
C 14 2.3125 2.6735 1.3344 3.5238 4.6125 3.5261
C 15 3.5243 4.6162 2.3035 3.9935 5.3207 5.8028
C 16 2.6667 4.0000 2.3035 2.3128 3.5243 7.0468
C 17 4.0000 5.3333 3.5222 3.5314 4.6162 8.1002
C 18 4.6162 5.8098 3.5222 4.8032 6.0991 7.0447
C 19 4.8022 6.1051 3.9917 4.6141 5.8001 8.0980
C 7 C 8 C 9 C 10 O 11 O 12
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C 7 0.0000
C 8 4.6208 0.0000
C 9 1.3272 5.8068 0.0000
C 10 4.6141 4.6102 4.8001 0.0000
O 11 3.9833 6.0899 3.5143 2.3001 0.0000
O 12 1.3250 4.8116 2.2962 5.8005 5.3083 0.0000
C 13 3.5382 1.3314 4.6209 3.5133 4.7863 4.0121
C 14 4.0007 2.3004 4.8036 2.3098 3.9883 4.8033
C 15 5.8026 4.7901 6.0991 1.3308 3.5203 6.9124
C 16 4.8032 5.7967 4.6162 1.3235 1.3392 6.0977
C 17 6.1059 6.9115 5.8098 2.3013 2.3200 7.4112
C 18 6.9196 6.0919 7.0458 2.3055 3.9977 8.0948
C 19 7.0444 7.0355 6.9175 2.6583 3.5278 8.3080
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.3166 0.0000
C 15 3.9750 2.6584 0.0000
C 16 4.6008 3.5207 2.3000 0.0000
C 17 5.7918 4.6111 2.6585 1.3333 0.0000
C 18 5.3083 3.9917 1.3333 2.6585 2.3000 0.0000
C 19 6.0845 4.7972 2.3055 2.3013 1.3235 1.3308
C 19
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C 19 0.0000
ATOMIC CHARGES
C 1 0.0942490932
C 2 0.0600886858
N 3 -0.2831855510
C 4 0.2093550065
C 5 0.0466175456
N 6 -0.1958054650
C 7 0.1971941492
C 8 0.0749804847
C 9 0.0453970718
C 10 0.0516680881
O 11 -0.2852341924
O 12 -0.2865229504
C 13 0.1271156791
C 14 0.1117844692
C 15 0.0148289015
C 16 0.0148289015
C 17 0.0012782564
C 18 0.0012782564
C 19 0.0000835698
BOND ANGLES
7 9 5 C2 C2 C2 119.946
9 5 4 C2 C2 C2 119.946
18 19 17 Car Car Car 120.108
19 17 16 Car Car Car 120.036
5 9 7 C2 C2 C2 119.946
9 7 2 C2 C2 C2 120.109
17 19 18 Car Car Car 120.108
19 18 15 Car Car Car 119.855
TORSION ANGLES
7 2 1 3 179.974
7 2 1 4 0.026
10 3 1 2 179.974
10 3 1 4 0.026
14 3 1 2 0.026
14 3 1 4 179.974
5 4 1 2 0.026
5 4 1 3 179.974
11 4 1 2 179.974
11 4 1 3 0.026
9 5 4 1 0.026
9 5 4 11 179.974
12 7 2 1 179.974
9 7 2 1 0.026
6 8 13 14 0.026
7 9 5 4 0.026
15 10 3 1 179.974
15 10 3 14 0.026
16 10 3 1 0.026
16 10 3 14 179.974
8 13 14 3 179.974
13 14 3 1 0.026
13 14 3 10 179.974
18 15 10 3 179.974
18 15 10 16 0.026
17 16 10 3 179.974
17 16 10 15 0.026
19 17 16 10 0.026
19 18 15 10 0.026
18 19 17 16 0.026
5 9 7 2 0.026
5 9 7 12 179.974
17 19 18 15 0.026
CHIRAL ATOMS
N 3 is chiral: counterclockwise
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