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4-acetamido-5-chloro-2-methoxybenzoic acid |
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ID: B187263 CAS:24201-13-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(cc(NC(=O)C)c(c1)Cl)OC)C(=O)O FORMULA: C10H10ClNO4
MASS: 243.6437
EXACT MASS: 243.0298355
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7504 0.0000
C 3 0.7396 1.2875 0.0000
C 4 1.4875 1.2885 1.2822 0.0000
C 5 0.7375 1.2885 1.2822 2.2250 0.0000
C 6 1.2885 0.7375 1.4838 0.7504 1.9609 0.0000
N 7 2.2250 1.9609 1.9568 0.7375 2.9625 1.2885
C 8 1.2822 1.4838 0.7375 0.7396 1.9568 1.2875
C 9 2.6257 2.1626 2.5296 1.2482 3.3438 1.4252
O 10 1.2822 1.9673 1.4875 2.6770 0.7396 2.5707
O 11 3.3545 2.9085 3.1959 1.9229 4.0792 2.1711
Cl 12 1.9655 2.2275 1.2894 1.2750 2.5716 1.9628
O 13 1.2931 1.5001 1.9687 2.6892 0.7460 2.2375
O 14 1.3002 0.7382 1.9689 1.9568 1.5071 1.2669
C 15 2.5897 1.9648 2.7037 1.5287 3.2425 1.3016
C 16 1.9873 1.3000 2.5875 2.2409 2.2492 1.4905
N 7 C 8 C 9 O 10 O 11 Cl 12
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N 7 0.0000
C 8 1.2822 0.0000
C 9 0.7438 1.9373 0.0000
O 10 3.3978 2.2250 3.8788 0.0000
O 11 1.2620 2.5432 0.7459 4.5912 0.0000
Cl 12 1.4688 0.7439 2.2108 2.6851 2.6545 0.0000
O 13 3.4101 2.5753 3.6627 1.2751 4.4086 3.2444
O 14 2.5554 2.2218 2.5891 2.2467 3.3154 2.9654
C 15 1.3459 2.2679 0.7454 3.8716 1.2570 2.7170
C 16 2.6822 2.6883 2.5032 2.9887 3.1629 3.4115
O 13 O 14 C 15 C 16
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O 13 0.0000
O 14 1.3272 0.0000
C 15 3.4118 2.1880 0.0000
C 16 1.9994 0.7422 1.9264 0.0000
ATOMIC CHARGES
C 1 0.1145281643
C 2 0.1463883159
C 3 0.0223530818
C 4 0.0868968704
C 5 0.3907142094
C 6 0.0545495547
N 7 -0.1782410742
C 8 0.0733541151
C 9 0.2460862873
O 10 -0.2404388965
O 11 -0.2729712675
Cl 12 -0.0808825532
O 13 -0.2404388965
O 14 -0.4711670019
C 15 0.0967976015
C 16 0.2524714893
BOND ANGLES
4 6 2 Car Car Car 119.982
6 2 1 Car Car Car 119.982
2 6 4 Car Car Car 119.982
6 4 8 Car Car Car 119.553
TORSION ANGLES
6 2 1 3 0.026
6 2 1 5 179.974
14 2 1 3 179.974
14 2 1 5 0.026
8 3 1 2 0.026
8 3 1 5 179.974
7 4 8 3 179.974
7 4 8 12 0.026
6 4 8 3 0.026
6 4 8 12 179.974
10 5 1 2 179.974
10 5 1 3 0.026
13 5 1 2 0.026
13 5 1 3 179.974
4 6 2 1 0.026
4 6 2 14 179.974
9 7 4 8 179.974
9 7 4 6 0.026
4 8 3 1 0.026
12 8 3 1 179.974
11 9 7 4 179.974
15 9 7 4 0.026
16 14 2 1 179.974
16 14 2 6 0.026
2 6 4 8 0.026
2 6 4 7 179.974
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