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6-methoxy-1H-indole-2-carboxylic acid methyl ester |
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ID: CHH14019 CAS:98081-83-5 Supplier:ChemiK Co.,Ltd. SMILES:[nH]1c(cc2ccc(cc12)OC)C(=O)OC FORMULA: C11H11NO3
MASS: 205.2099
EXACT MASS: 205.0738932
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.8938 0.0000
C 3 1.4461 0.8937 0.0000
C 4 1.4461 1.4461 0.8937 0.0000
C 5 2.2916 2.3277 1.6329 0.8938 0.0000
C 6 2.6682 2.9572 2.4139 1.5480 0.8938 0.0000
C 7 2.4139 2.9573 2.6682 1.7875 1.5480 0.8937
C 8 1.6329 2.3277 2.2916 1.5480 1.7875 1.5480
C 9 0.8937 1.4461 1.4461 0.8937 1.5480 1.7875
C 10 1.5927 0.8938 1.5927 2.3127 3.1716 3.8432
O 11 2.3923 1.5481 1.8667 2.7356 3.4921 4.2765
O 12 1.8667 1.5481 2.3923 2.9778 3.8680 4.4353
O 13 3.1766 3.8038 3.5603 2.6812 2.3646 1.5480
C 14 3.9558 4.4937 4.1159 3.2225 2.6813 1.7875
C 15 1.6415 1.7876 2.6780 3.0213 3.9016 4.3070
C 7 C 8 C 9 C 10 O 11 O 12
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C 7 0.0000
C 8 0.8938 0.0000
C 9 1.5480 0.8938 0.0000
C 10 3.8432 3.1716 2.3127 0.0000
O 11 4.4353 3.8680 2.9778 0.8938 0.0000
O 12 4.2765 3.4921 2.7356 0.8938 1.5481 0.0000
O 13 0.8938 1.5480 2.3646 4.6773 5.3069 5.0394
C 14 1.5481 2.3647 3.0961 5.3838 5.9389 5.8213
C 15 3.9728 3.1126 2.5222 1.5481 2.3647 0.8938
O 13 C 14 C 15
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O 13 0.0000
C 14 0.8938 0.0000
C 15 4.6375 5.4770 0.0000
ATOMIC CHARGES
N 1 -0.2387175578
C 2 0.1566567340
C 3 0.0271954437
C 4 0.0195624600
C 5 0.0046602503
C 6 0.0370006780
C 7 0.1402380556
C 8 0.0559738121
C 9 0.0845630585
C 10 0.3592481505
O 11 -0.2431849867
O 12 -0.4402886256
O 13 -0.4713762977
C 14 0.2524675259
C 15 0.2560012994
BOND ANGLES
9 1 2 Car Nar Car 107.996
1 2 3 Nar Car Car 108.003
1 2 10 Nar Car C2 125.997
10 2 3 C2 Car Car 126.001
2 3 4 Car Car Car 107.999
9 4 5 Car Car Car 120.002
4 5 6 Car Car Car 119.997
13 7 8 O3 Car Car 119.997
7 8 9 Car Car Car 119.997
2 1 9 Car Nar Car 107.996
5 4 9 Car Car Car 120.002
12 10 11 O3 C2 O2 120.000
11 10 12 O2 C2 O3 120.000
10 12 15 C2 O3 C3 120.000
3 2 10 Car Car C2 126.001
2 10 11 Car C2 O2 120.002
2 10 12 Car C2 O3 119.999
8 7 13 Car Car O3 119.997
7 13 14 Car O3 C3 120.000
TORSION ANGLES
9 1 2 3 0.026
9 1 2 10 179.974
1 2 3 4 0.026
10 2 3 4 179.974
2 3 4 5 179.974
2 3 4 9 0.026
3 4 5 6 179.974
9 4 5 6 0.026
4 5 6 7 0.026
5 6 7 8 0.026
5 6 7 13 179.974
6 7 8 9 0.026
13 7 8 9 179.974
7 8 9 1 179.974
7 8 9 4 0.026
2 1 9 8 179.974
2 1 9 4 0.026
3 4 9 8 179.974
3 4 9 1 0.026
5 4 9 8 0.026
5 4 9 1 179.974
11 10 12 15 179.974
2 10 12 15 0.026
1 2 10 11 179.974
1 2 10 12 0.026
3 2 10 11 0.026
3 2 10 12 179.974
6 7 13 14 0.026
8 7 13 14 179.974
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