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N-Hydroxysuccinimidyl-4-azidosalicylic acid |
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ID: 6875 CAS:96602-46-9 Supplier:SYNCHEM OHG SMILES:c1c(c(ccc1N=[N+]=[NH-])C(=O)ON1C(=O)CCC1=O)O FORMULA: C11H9N4O5
MASS: 277.2130
EXACT MASS: 277.0572944
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
C 3 1.4309 0.8255 0.0000
C 4 1.6520 1.4313 0.8272 0.0000
C 5 1.4272 1.6525 1.4341 0.8305 0.0000
C 6 0.8228 1.4305 1.6530 1.4327 0.8241 0.0000
C 7 2.1850 1.4294 0.8250 1.4308 2.1886 2.4780
O 8 1.4313 0.8250 1.4296 2.1854 2.4775 2.1835
O 9 2.4776 1.6502 1.4289 2.1848 2.8630 2.9769
O 10 2.8598 2.1832 1.4289 1.6510 2.4815 2.9780
N 11 3.5982 2.8582 2.1827 2.4760 3.3065 3.7839
C 12 3.8656 3.0591 2.5497 3.0368 3.8508 4.2025
C 13 4.6860 3.8829 3.3477 3.7699 4.5961 4.9963
C 14 4.9316 4.1762 3.5201 3.7702 4.5968 5.1137
C 15 4.3317 3.6306 2.9010 3.0372 3.8522 4.4252
O 16 3.5359 2.7085 2.4105 3.0736 3.8246 4.0161
O 17 4.5610 3.9554 3.1573 3.0728 3.8259 4.5049
N 18 1.4266 2.1839 2.4780 2.1868 1.4277 0.8250
N 19 2.1752 2.9706 3.2989 2.9758 2.1790 1.6459
N 20 2.9673 3.7766 4.1238 3.7815 2.9702 2.4708
C 7 O 8 O 9 O 10 N 11 C 12
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C 7 0.0000
O 8 1.6509 0.0000
O 9 0.8250 1.4298 0.0000
O 10 0.8250 2.4759 1.4290 0.0000
N 11 1.4289 2.9755 1.6500 0.8250 0.0000
C 12 1.7249 2.9480 1.5183 1.4705 0.8237 0.0000
C 13 2.5273 3.7586 2.3311 2.1360 1.3357 0.8250
C 14 2.7516 4.2036 2.7923 2.1372 1.3376 1.3349
C 15 2.2114 3.7977 2.4754 1.4731 0.8284 1.3348
O 16 1.6442 2.3990 1.0584 1.7948 1.4683 0.8251
O 17 2.6199 4.2682 3.0713 1.7980 1.4732 2.1346
N 18 3.3030 2.8578 3.7826 3.7844 4.5970 5.0275
N 19 4.1239 3.5901 4.5905 4.5941 5.4103 5.8484
N 20 4.9488 4.3593 5.4068 5.4105 6.2290 6.6733
C 13 C 14 C 15 O 16 O 17 N 18
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C 13 0.0000
C 14 0.8251 0.0000
C 15 1.3349 0.8250 0.0000
O 16 1.4695 2.1346 2.1351 0.0000
O 17 2.1348 1.4702 0.8250 2.9045 0.0000
N 18 5.8201 5.9216 5.2157 4.8292 5.2439 0.0000
N 19 6.6403 6.7303 6.0125 5.6412 6.0031 0.8209
N 20 7.4645 7.5449 6.8181 6.4598 6.7791 1.6458
N 19 N 20
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N 19 0.0000
N 20 0.8249 0.0000
ATOMIC CHARGES
C 1 0.0683203975
C 2 0.2036933457
C 3 0.1165351980
C 4 0.0115147978
C 5 0.0265230345
C 6 0.1672949602
C 7 0.3665812999
O 8 -0.2862926664
O 9 -0.2426809349
O 10 -0.3321512609
N 11 -0.0618517320
C 12 0.2643031576
C 13 0.0983552166
C 14 0.0983552166
C 15 0.2643031576
O 16 -0.2714781751
O 17 -0.2714781751
N 18 0.1168891871
N 19 -0.0089675171
N 20 -0.3277685073
BOND ANGLES
9 7 10 O2 C2 O3 120.008
7 10 11 C2 O3 Nam 119.995
8 2 3 O3 Car Car 120.035
2 3 7 Car Car C2 119.999
2 3 4 Car Car Car 120.004
18 6 1 N2 Car Car 119.938
6 1 2 Car Car Car 120.188
1 6 18 Car Car N2 119.938
6 18 19 Car N2 N2 179.699
16 12 13 O2 C2 C3 125.890
12 13 14 C2 C3 C3 107.996
17 15 11 O2 C2 Nam 125.997
15 11 12 C2 Nam C2 107.791
4 3 7 Car Car C2 119.998
3 7 10 Car C2 O3 119.995
3 7 9 Car C2 O2 119.997
13 12 16 C3 C2 O2 125.890
7 3 4 C2 Car Car 119.998
3 4 5 Car Car Car 119.784
11 15 17 Nam C2 O2 125.997
3 2 8 Car Car O3 120.035
10 7 9 O3 C2 O2 120.008
TORSION ANGLES
3 4 5 6 0.026
3 7 10 11 179.974
9 7 10 11 0.026
1 2 3 7 179.974
1 2 3 4 0.026
8 2 3 7 0.026
8 2 3 4 179.974
7 10 11 12 0.026
7 10 11 15 179.974
10 11 12 13 179.974
10 11 12 16 0.026
15 11 12 13 0.026
15 11 12 16 179.974
4 5 6 1 0.026
4 5 6 18 179.974
5 6 1 2 0.026
18 6 1 2 179.974
5 6 18 19 179.974
1 6 18 19 0.026
6 1 2 3 0.026
6 1 2 8 179.974
11 12 13 14 0.026
16 12 13 14 179.974
12 13 14 15 0.026
13 14 15 11 0.026
13 14 15 17 179.974
14 15 11 10 179.974
14 15 11 12 0.026
17 15 11 10 0.026
17 15 11 12 179.974
2 3 7 10 179.974
2 3 7 9 0.026
4 3 7 10 0.026
4 3 7 9 179.974
2 3 4 5 0.026
7 3 4 5 179.974
6 18 19 20 179.974
CHIRAL ATOMS
N 11 is chiral: counterclockwise
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