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((5-Thiazolyl)methyl)-(4-nitrophenyl)carbonate |
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ID: API-26369 CAS:144163-97-3 Supplier:APIchem SMILES:C(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCc1scnc1 ChemMol.com FORMULA: C11H8N2O5S
MASS: 280.2566
EXACT MASS: 280.0153924
INTERATOMIC DISTANCES
C 1 O 2 O 3 O 4 C 5 C 6
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C 1 0.0000
O 2 1.5230 0.0000
O 3 1.5230 2.6379 0.0000
O 4 1.5230 2.6380 2.6379 0.0000
C 5 2.6379 1.5230 3.0460 4.0295 0.0000
C 6 3.0460 2.6379 2.6379 4.5690 1.5230 0.0000
C 7 4.5690 4.0295 4.0295 6.0921 2.6379 1.5230
C 8 5.4912 4.5689 5.2758 6.9793 3.0460 2.6379
C 9 5.2758 4.0294 5.4912 6.6386 2.6379 3.0460
C 10 4.0295 2.6379 4.5690 5.2759 1.5230 2.6379
N 11 6.9793 6.0920 6.6386 8.4798 4.5690 4.0295
O 12 7.6150 6.9792 6.9793 9.1381 5.4913 4.5690
O 13 8.0589 6.9792 7.9137 9.5111 5.4912 5.2758
C 14 2.6379 4.0295 3.0460 1.5230 5.2758 5.4912
S 15 4.7035 5.6422 5.6014 3.1809 7.1272 7.7492
C 16 6.1764 7.1629 6.9545 4.6616 8.6418 9.2140
N 17 6.4935 7.7034 6.9545 5.0742 9.0949 9.4295
C 18 5.3501 6.6959 5.6014 4.0765 7.9874 8.1578
C 19 4.0295 5.2759 4.5690 2.6379 6.6386 6.9793
C 7 C 8 C 9 C 10 N 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 3.0460 2.6379 1.5230 0.0000
N 11 2.6379 1.5230 2.6379 4.0295 0.0000
O 12 3.0460 2.6379 4.0295 5.2758 1.5230 0.0000
O 13 4.0294 2.6379 3.0460 4.5689 1.5230 2.6379
C 14 6.9793 8.0589 7.9137 6.6386 9.5111 9.9870
S 15 9.2722 10.1312 9.6638 8.2139 11.6415 12.3181
C 16 10.7347 11.6340 11.1862 9.7365 13.1394 13.7775
N 17 10.9202 11.9743 11.7126 10.3369 13.4417 13.9225
C 18 9.6163 10.7537 10.6249 9.3257 12.1870 12.5791
C 19 8.4798 9.5111 9.2641 7.9138 10.9826 11.4984
O 13 C 14 S 15 C 16 N 17 C 18
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O 13 0.0000
C 14 10.6609 0.0000
S 15 12.6155 2.7141 0.0000
C 16 14.1321 3.9409 1.5230 0.0000
N 17 14.5523 3.9410 2.4642 1.5230 0.0000
C 18 13.3660 2.7140 2.4643 2.4643 1.5231 0.0000
C 19 12.0884 1.5230 1.5230 2.4643 2.4643 1.5230
C 19
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C 19 0.0000
ATOMIC CHARGES
C 1 0.5167847380
O 2 -0.3935653821
O 3 -0.2024220454
O 4 -0.4121838343
C 5 0.1522796054
C 6 0.0440191870
C 7 0.0784011447
C 8 0.2902602394
C 9 0.0784011447
C 10 0.0440191870
N 11 0.0809167482
O 12 0.0414810649
O 13 -0.5760073329
C 14 0.2466542671
S 15 -0.0651663529
C 16 0.1343190122
N 17 -0.2349600763
C 18 0.1052941644
C 19 0.0714745210
BOND ANGLES
3 1 2 O2 C2 O3 119.999
1 2 5 C2 O3 Car 120.000
4 1 2 O3 C2 O3 120.002
1 2 5 C2 O3 Car 120.000
2 1 3 O3 C2 O2 119.999
4 1 3 O3 C2 O2 119.999
2 1 4 O3 C2 O3 120.002
1 4 14 C2 O3 C3 120.000
3 1 4 O2 C2 O3 119.999
1 4 14 C2 O3 C3 120.000
10 5 6 Car Car Car 119.999
5 6 7 Car Car Car 119.999
11 8 9 Ntr Car Car 119.999
8 9 10 Car Car Car 120.001
6 5 10 Car Car Car 119.999
13 11 12 O- Ntr O2 120.001
12 11 13 O2 Ntr O- 120.001
9 8 11 Car Car Ntr 119.999
8 11 12 Car Ntr O2 119.999
8 11 13 Car Ntr O- 120.000
19 15 16 Car S2 Car 107.998
15 16 17 S2 Car Nar 108.003
16 15 19 Car S2 Car 107.998
TORSION ANGLES
3 1 2 5 0.026
4 1 2 5 179.974
2 1 4 14 179.974
3 1 4 14 0.026
10 5 6 7 0.026
2 5 6 7 179.974
5 6 7 8 0.026
6 7 8 9 0.026
6 7 8 11 179.974
7 8 9 10 0.026
11 8 9 10 179.974
8 9 10 5 0.026
6 5 10 9 0.026
2 5 10 9 179.974
7 8 11 12 0.026
7 8 11 13 179.974
9 8 11 12 179.974
9 8 11 13 0.026
1 2 5 6 0.026
1 2 5 10 179.974
19 15 16 17 0.026
15 16 17 18 0.026
16 17 18 19 0.026
17 18 19 15 0.026
17 18 19 14 179.974
16 15 19 18 0.026
16 15 19 14 179.974
4 14 19 18 179.974
4 14 19 15 0.026
1 4 14 19 179.974
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