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4,5-Diethoxy-2-nitrobenzoic acid |
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ID: API-28894 CAS:103796-34-5 Supplier:APIchem SMILES:CCOc1c(OCC)cc(c(c1)C(=O)O)[N+](=O)[O-] ChemMol.com FORMULA: C11H13NO6
MASS: 255.2240
EXACT MASS: 255.0742871
INTERATOMIC DISTANCES
C 1 C 2 O 3 C 4 C 5 O 6
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C 1 0.0000
C 2 0.8250 0.0000
O 3 1.4290 0.8250 0.0000
C 4 2.1828 1.4290 0.8250 0.0000
C 5 2.8579 2.1827 1.4289 0.8249 0.0000
O 6 2.9746 2.4750 1.6500 1.4289 0.8250 0.0000
C 7 2.4750 2.1827 1.4289 1.6500 1.4290 0.8250
C 8 2.9746 2.8579 2.1827 2.4750 2.1828 1.4290
C 9 3.5961 2.8579 2.1827 1.4289 0.8250 1.4290
C 10 3.7806 2.9746 2.4750 1.6500 1.4289 2.1827
C 11 3.3000 2.4750 2.1828 1.4290 1.6500 2.4750
C 12 2.4750 1.6500 1.4290 0.8250 1.4289 2.1827
C 13 3.7806 2.9746 2.8579 2.1828 2.4750 3.3000
O 14 3.5961 2.8579 2.9746 2.4750 2.9745 3.7806
O 15 4.5934 3.7806 3.5961 2.8579 2.9746 3.7806
N 16 4.5934 3.7806 3.3000 2.4750 2.1827 2.8579
O 17 5.1521 4.3655 3.7806 2.9746 2.4750 2.9746
O 18 4.9500 4.1250 3.7806 2.9746 2.8579 3.5961
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.8250 0.0000
C 9 2.1828 2.8579 0.0000
C 10 2.8579 3.5961 0.8249 0.0000
C 11 2.9746 3.7806 1.4289 0.8250 0.0000
C 12 2.4750 3.3000 1.6500 1.4290 0.8250 0.0000
C 13 3.7806 4.5934 2.1827 1.4290 0.8250 1.4290
O 14 4.1250 4.9500 2.8578 2.1827 1.4289 1.6500
O 15 4.3655 5.1522 2.4750 1.6501 1.4290 2.1828
N 16 3.5961 4.2868 1.4289 0.8250 1.4290 2.1828
O 17 3.7806 4.3655 1.6500 1.4289 2.1827 2.8579
O 18 4.2868 5.0183 2.1827 1.4290 1.6500 2.4750
C 13 O 14 O 15 N 16 O 17 O 18
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C 13 0.0000
O 14 0.8249 0.0000
O 15 0.8250 1.4289 0.0000
N 16 1.6501 2.4750 1.4290 0.0000
O 17 2.4750 3.2999 2.1827 0.8249 0.0000
O 18 1.4290 2.1827 0.8250 0.8250 1.4289 0.0000
ATOMIC CHARGES
C 1 0.0511667249
C 2 0.2056773325
O 3 -0.4723976803
C 4 0.1728228952
C 5 0.1783379704
O 6 -0.4721948357
C 7 0.2056812677
C 8 0.0511667426
C 9 0.1154350582
C 10 0.2995305940
C 11 0.1520527187
C 12 0.0528327319
C 13 0.3938011827
O 14 -0.2403229651
O 15 -0.2403229651
N 16 0.0812520658
O 17 -0.5760040431
O 18 0.0414852047
BOND ANGLES
12 4 5 Car Car Car 119.999
4 5 6 Car Car O3 119.999
4 5 9 Car Car Car 120.002
9 5 6 Car Car O3 119.999
5 6 7 Car O3 C3 119.999
6 5 9 O3 Car Car 119.999
5 9 10 Car Car Car 120.002
16 10 11 Ntr Car Car 119.999
10 11 12 Car Car Car 119.999
10 11 13 Car Car Cac 120.002
13 11 12 Cac Car Car 119.999
5 4 12 Car Car Car 119.999
12 11 13 Car Car Cac 119.999
11 13 14 Car Cac O.co2 119.999
11 13 15 Car Cac O.co2 119.999
15 13 14 O.co2 Cac O.co2 120.002
14 13 15 O.co2 Cac O.co2 120.002
11 10 16 Car Car Ntr 119.999
10 16 17 Car Ntr O- 120.002
10 16 18 Car Ntr O2 119.999
18 16 17 O2 Ntr O- 119.999
17 16 18 O- Ntr O2 119.999
TORSION ANGLES
1 2 3 4 179.974
2 3 4 5 179.974
2 3 4 12 0.026
3 4 5 6 0.026
3 4 5 9 179.974
12 4 5 6 179.974
12 4 5 9 0.026
4 5 6 7 0.026
9 5 6 7 179.974
5 6 7 8 179.974
4 5 9 10 0.026
6 5 9 10 179.974
5 9 10 11 0.026
5 9 10 16 179.974
9 10 11 12 0.026
9 10 11 13 179.974
16 10 11 12 179.974
16 10 11 13 0.026
10 11 12 4 0.026
13 11 12 4 179.974
3 4 12 11 179.974
5 4 12 11 0.026
10 11 13 14 179.974
10 11 13 15 0.026
12 11 13 14 0.026
12 11 13 15 179.974
9 10 16 17 0.026
9 10 16 18 179.974
11 10 16 17 179.974
11 10 16 18 0.026
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