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4-Bromo-1H-indole-2-carboxylic acid ethyl ester |
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ID: API-28902 CAS:103858-52-2 Supplier:APIchem SMILES:[nH]1c(cc2c(cccc12)Br)C(=O)OCC ChemMol.com FORMULA: C11H10BrNO2
MASS: 268.1066
EXACT MASS: 266.9894906
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.5231 0.0000
C 3 2.4643 1.5230 0.0000
C 4 2.4643 2.4642 1.5229 0.0000
C 5 3.9051 3.9666 2.7826 1.5230 0.0000
C 6 4.5467 5.0394 4.1133 2.6379 1.5230 0.0000
C 7 4.1133 5.0394 4.5467 3.0460 2.6379 1.5230
C 8 2.7826 3.9666 3.9050 2.6379 3.0460 2.6379
C 9 1.5230 2.4642 2.4642 1.5230 2.6379 3.0460
C 10 2.7140 1.5230 2.7140 3.9409 5.4046 6.5489
O 11 3.1809 2.6379 4.0766 5.0742 6.5913 7.5580
O 12 4.0766 2.6379 3.1809 4.6615 5.9506 7.2873
Br 13 5.0952 4.7637 3.3089 2.6379 1.5230 2.6379
C 14 5.3501 4.0295 4.7035 6.1763 7.4729 8.8067
C 15 6.6959 5.2758 5.6421 7.1627 8.3068 9.7331
C 7 C 8 C 9 C 10 O 11 O 12
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C 7 0.0000
C 8 1.5230 0.0000
C 9 2.6379 1.5230 0.0000
C 10 6.5489 5.4046 3.9409 0.0000
O 11 7.2874 5.9506 4.6616 1.5230 0.0000
O 12 7.5580 6.5912 5.0742 1.5230 2.6379 0.0000
Br 13 4.0295 4.5690 4.0295 6.0140 7.3771 6.1928
C 14 9.0319 7.9924 6.4934 2.6379 3.0460 1.5230
C 15 10.1375 9.2235 7.7032 4.0295 4.5690 2.6379
Br 13 C 14 C 15
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Br 13 0.0000
C 14 7.6672 0.0000
C 15 8.2417 1.5230 0.0000
ATOMIC CHARGES
N 1 -0.2388039845
C 2 0.1566693827
C 3 0.0276845723
C 4 0.0255762694
C 5 0.0360513610
C 6 0.0067938524
C 7 0.0020498201
C 8 0.0191316105
C 9 0.0820186239
C 10 0.3591319048
O 11 -0.2431866303
O 12 -0.4443940994
Br 13 -0.0489491914
C 14 0.2089438267
C 15 0.0512826816
BOND ANGLES
9 1 2 Car Nar Car 107.996
1 2 3 Nar Car Car 108.001
1 2 10 Nar Car C2 125.999
10 2 3 C2 Car Car 126.001
2 3 4 Car Car Car 108.001
9 4 5 Car Car Car 119.999
4 5 6 Car Car Car 120.000
4 5 13 Car Car Br 119.999
13 5 6 Br Car Car 120.001
5 6 7 Car Car Car 120.001
2 1 9 Car Nar Car 107.996
5 4 9 Car Car Car 119.999
12 10 11 O3 C2 O2 120.000
11 10 12 O2 C2 O3 120.000
10 12 14 C2 O3 C3 120.001
3 2 10 Car Car C2 126.001
2 10 11 Car C2 O2 119.999
2 10 12 Car C2 O3 120.001
6 5 13 Car Car Br 120.001
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
3 4 5 13 0.026
9 4 5 6 0.026
9 4 5 13 179.974
4 5 6 7 0.026
13 5 6 7 179.974
5 6 7 8 0.026
6 7 8 9 0.026
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 14 0.026
2 10 12 14 179.974
1 2 10 11 0.026
1 2 10 12 179.974
3 2 10 11 179.974
3 2 10 12 0.026
10 12 14 15 179.974
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