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Salazodin
2-hydroxy-5-[(4-{[(6-methoxy-3-pyridazinyl)amino]sulfonyl}phenyl)diazenyl]benzoic acid |
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ID: BBC/534 CAS:22933-72-8 Supplier:Aronis SMILES:c1(c(cc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)OC)C(=O)O)O FORMULA: C18H15N5O6S
MASS: 429.4066
EXACT MASS: 429.0743042
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 1.3195 0.0000
C 3 2.2972 1.3458 0.0000
C 4 2.6434 2.3111 1.3274 0.0000
C 5 2.2892 2.6570 2.2909 1.3134 0.0000
C 6 1.3055 2.2909 2.6570 2.3031 1.3458 0.0000
O 7 1.3457 2.2971 3.5263 3.9891 3.5211 2.2891
C 8 2.3069 1.3195 2.2972 3.5085 3.9762 3.5034
O 9 3.5192 2.3069 2.6708 3.9981 4.7907 4.5978
O 10 2.6707 2.2971 3.5263 4.6081 4.7924 3.9761
N 11 3.9731 3.5263 2.2971 1.3297 2.2891 3.5211
N 12 5.3188 4.8181 3.5262 2.6754 3.5210 4.8143
C 13 6.6325 6.0987 4.7831 3.9891 4.7869 6.1017
C 14 7.3933 7.0473 5.7911 4.7986 5.3187 6.6645
C 15 8.7096 8.3160 7.0320 6.0986 6.6484 7.9942
C 16 9.3079 8.7414 7.4091 6.6645 7.4116 8.7435
C 17 8.7138 7.9942 6.6484 6.1047 7.0373 8.3204
C 18 7.3983 6.6645 5.3187 4.8064 5.7974 7.0525
S 19 10.6376 10.0613 8.7255 7.9942 8.7276 10.0631
N 20 11.9672 11.3834 10.0452 9.3238 10.0470 11.3850
C 21 12.6738 12.1973 10.8780 10.0435 10.6375 11.9833
O 22 10.7244 9.9990 8.6535 8.1093 9.0047 10.3044
O 23 10.7184 10.2968 8.9959 8.1014 8.6528 9.9984
C 24 12.1815 11.8339 10.5530 9.5973 10.0452 11.3834
C 25 13.0814 12.8294 11.5823 10.5531 10.8814 12.2003
C 26 14.3688 14.0794 12.8144 11.8186 12.1845 13.5087
N 27 14.8025 14.3999 13.0967 12.1972 12.6911 14.0320
N 28 13.9988 13.5060 12.1815 11.3659 11.9672 13.3130
O 29 15.3274 15.1161 13.8803 12.8293 13.1009 14.4037
C 30 16.5857 16.3392 15.0864 14.0642 14.3725 15.6824
O 7 C 8 O 9 O 10 N 11 N 12
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O 7 0.0000
C 8 2.6707 0.0000
O 9 3.9901 1.3195 0.0000
O 10 2.3069 1.3457 2.2971 0.0000
N 11 5.3188 4.5943 4.8040 5.7975 0.0000
N 12 6.6645 5.7975 5.8188 7.0525 1.3457 0.0000
C 13 7.9782 7.0170 6.9112 8.3006 2.6594 1.3138
C 14 8.7255 8.0765 8.0966 9.3114 3.5210 2.2891
C 15 10.0453 9.2966 9.2221 10.5583 4.7986 3.5058
C 16 10.6536 9.5857 9.3264 10.8971 5.3348 3.9891
C 17 10.0490 8.7096 8.3160 10.0453 4.8064 3.5164
C 18 8.7297 7.3933 7.0473 8.7255 3.5315 2.3052
S 19 11.9833 10.8815 10.5735 12.2003 6.6645 5.3188
N 20 13.3129 12.1845 11.8385 13.5086 7.9941 6.6484
C 21 14.0147 13.0813 12.8294 14.3843 8.7234 7.3909
O 22 12.0604 10.6795 10.2147 12.0205 6.8022 5.4903
O 23 12.0551 11.2369 11.0783 12.5183 6.7927 5.4786
C 24 13.5059 12.8143 12.6957 14.0793 8.3115 7.0268
C 25 14.3843 13.8658 13.8223 15.1013 9.3056 8.0698
C 26 15.6789 15.0865 14.9897 16.3392 10.5531 9.2907
N 27 16.1335 15.3274 15.1161 16.6165 10.8937 9.5818
N 28 15.3405 14.3688 14.0794 15.6789 10.0435 8.7075
O 29 16.6165 16.1676 16.1332 17.3945 11.5970 10.3744
C 30 17.8829 17.3651 17.2844 18.6081 12.8143 11.5676
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.3353 0.0000
C 15 2.3109 1.3297 0.0000
C 16 2.6754 2.3110 1.3353 0.0000
C 17 2.3110 2.6627 2.3069 1.3354 0.0000
C 18 1.3354 2.3069 2.6627 2.3111 1.3297 0.0000
S 19 4.0051 3.5263 2.3110 1.3297 2.3111 3.5263
N 20 5.3347 4.8025 3.5262 2.6593 3.5262 4.8025
C 21 6.0986 5.3188 3.9891 3.5058 4.6001 5.7912
O 22 4.2251 4.1653 3.2025 1.8918 2.0118 3.3378
O 23 4.2201 3.3370 2.0103 1.8805 3.1901 4.1558
C 24 5.8058 4.7987 3.5210 3.5100 4.7924 5.7963
C 25 6.9111 5.7912 4.6002 4.7813 6.0872 7.0307
C 26 8.0911 7.0322 5.7912 5.7834 7.0307 8.0835
N 27 8.3159 7.4091 6.0986 5.7911 6.9111 8.0911
N 28 7.4091 6.6485 5.3188 4.7831 5.7912 7.0321
O 29 9.2220 8.0911 6.9111 7.0305 8.3052 9.3101
C 30 10.3815 9.2966 8.0766 8.0702 9.2976 10.3750
S 19 N 20 C 21 O 22 O 23 C 24
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S 19 0.0000
N 20 1.3296 0.0000
C 21 2.2891 1.3135 0.0000
O 22 1.3457 1.8918 3.1799 0.0000
O 23 1.3297 1.8804 1.9958 2.6754 0.0000
C 24 2.6488 2.2909 1.3274 3.8720 1.6407 0.0000
C 25 3.9762 3.5065 2.3070 5.1857 2.9014 1.3274
C 26 4.7813 3.9762 2.6628 5.8260 3.9331 2.2972
N 27 4.6000 3.5101 2.3110 5.3979 4.1032 2.6594
N 28 3.5058 2.2892 1.3297 4.1428 3.3218 2.2972
O 29 6.0870 5.3115 3.9980 7.1580 5.1568 3.5205
C 30 7.0184 6.0766 4.7929 7.9652 6.2289 4.5943
C 25 C 26 N 27 N 28 O 29 C 30
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C 25 0.0000
C 26 1.3297 0.0000
N 27 2.3110 1.3354 0.0000
N 28 2.6628 2.3070 1.3354 0.0000
O 29 2.3109 1.3353 2.3069 3.5252 0.0000
C 30 3.5111 2.2971 2.6547 3.9901 1.3137 0.0000
ATOMIC CHARGES
C 1 0.2021368870
C 2 0.1201110221
C 3 0.0307208319
C 4 0.1032956748
C 5 0.0241934201
C 6 0.0438518663
O 7 -0.2863458905
C 8 0.3909041187
O 9 -0.2404361278
O 10 -0.2404361278
N 11 -0.1479956911
N 12 -0.1480000536
C 13 0.1029624166
C 14 0.0222866853
C 15 0.0218521504
C 16 0.1271937462
C 17 0.0218521504
C 18 0.0222866853
S 19 0.0942472674
N 20 -0.0753299559
C 21 0.1931431367
O 22 -0.1482576800
O 23 -0.1482576800
C 24 0.0442589333
C 25 0.0622614751
C 26 0.2440427491
N 27 -0.1089724141
N 28 -0.1266958422
O 29 -0.4551514566
C 30 0.2542777027
BOND ANGLES
2 1 6 Car Car Car 121.550
7 1 6 O3 Car Car 119.396
6 1 2 Car Car Car 121.550
1 2 8 Car Car Cac 121.891
1 2 3 Car Car Car 119.053
7 1 2 O3 Car Car 119.053
1 2 8 Car Car Cac 121.891
1 2 3 Car Car Car 119.053
6 1 7 Car Car O3 119.396
2 1 7 Car Car O3 119.053
3 2 8 Car Car Cac 119.055
2 8 9 Car Cac O.co2 121.891
2 8 10 Car Cac O.co2 119.055
8 2 3 Cac Car Car 119.055
2 3 4 Car Car Car 119.657
11 4 5 N2 Car Car 120.005
4 5 6 Car Car Car 120.005
5 4 11 Car Car N2 120.005
4 11 12 Car N2 N2 179.974
10 8 9 O.co2 Cac O.co2 119.053
9 8 10 O.co2 Cac O.co2 119.053
14 13 18 Car Car Car 119.491
18 13 14 Car Car Car 119.491
13 14 15 Car Car Car 120.256
19 16 17 So2 Car Car 120.257
16 17 18 Car Car Car 120.257
17 16 19 Car Car So2 120.257
16 19 20 Car So2 Npl 179.974
16 19 22 Car So2 O2 90.000
16 19 23 Car So2 O2 90.000
22 19 20 O2 So2 Npl 90.000
19 20 21 So2 Npl Car 120.008
23 19 20 O2 So2 Npl 90.000
19 20 21 So2 Npl Car 120.008
20 19 22 Npl So2 O2 90.000
23 19 22 O2 So2 O2 179.974
20 19 23 Npl So2 O2 90.000
22 19 23 O2 So2 O2 179.974
28 21 24 Nar Car Car 119.661
21 24 25 Car Car Car 120.678
24 21 28 Car Car Nar 119.661
29 26 27 O3 Car Nar 119.491
26 27 28 Car Nar Nar 119.493
27 26 29 Nar Car O3 119.491
26 29 30 Car O3 C3 120.256
TORSION ANGLES
2 1 6 5 0.026
7 1 6 5 179.974
6 1 2 8 179.974
6 1 2 3 0.026
7 1 2 8 0.026
7 1 2 3 179.974
1 2 8 9 179.974
1 2 8 10 0.026
3 2 8 9 0.026
3 2 8 10 179.974
1 2 3 4 0.026
8 2 3 4 179.974
2 3 4 5 0.026
2 3 4 11 179.974
3 4 5 6 0.026
11 4 5 6 179.974
3 4 11 12 180.000
5 4 11 12 180.000
4 5 6 1 0.026
4 11 12 13 180.000
11 12 13 18 0.026
11 12 13 14 179.974
12 13 18 17 179.974
14 13 18 17 0.026
12 13 14 15 179.974
18 13 14 15 0.026
13 14 15 16 0.026
14 15 16 17 0.026
14 15 16 19 179.974
15 16 17 18 0.026
19 16 17 18 179.974
15 16 19 20 180.000
15 16 19 22 179.974
15 16 19 23 0.026
17 16 19 20 180.000
17 16 19 22 0.026
17 16 19 23 179.974
16 17 18 13 0.026
16 19 20 21 180.000
22 19 20 21 179.974
23 19 20 21 0.026
19 20 21 24 0.026
19 20 21 28 179.974
20 21 24 25 179.974
28 21 24 25 0.026
20 21 28 27 179.974
24 21 28 27 0.026
21 24 25 26 0.026
24 25 26 27 0.026
24 25 26 29 179.974
25 26 27 28 0.026
29 26 27 28 179.974
25 26 29 30 179.974
27 26 29 30 0.026
26 27 28 21 0.026
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