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Metronidazole monosuccinate
4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]-4-oxobutanoic acid |
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ID: BBC/451 CAS:13182-87-1 Supplier:Aronis SMILES:c1(n(c(nc1)C)CCOC(=O)CCC(=O)O)[N+](=O)[O-] FORMULA: C10H13N3O6
MASS: 271.2267
EXACT MASS: 271.0804352
INTERATOMIC DISTANCES
C 1 N 2 N 3 C 4 N 5 C 6
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C 1 0.0000
N 2 1.3333 0.0000
N 3 1.3201 2.3684 0.0000
C 4 1.3415 2.1576 2.3722 0.0000
N 5 2.1544 2.1570 3.4320 1.3160 0.0000
C 6 2.1677 1.3454 3.4499 2.1542 1.3330 0.0000
O 7 2.2952 3.5576 1.3288 2.7770 4.0566 4.4359
O 8 2.2869 2.7623 1.3314 3.5583 4.4168 4.0702
C 9 8.4292 8.0806 7.7681 9.7700 10.2230 9.2834
C 10 4.9140 4.5950 4.3593 6.2529 6.7185 5.8503
O 11 8.8407 8.2994 8.3548 10.1629 10.4556 9.3980
O 12 4.7290 4.7804 3.8557 6.0489 6.7566 6.1160
C 13 2.3739 1.3301 2.9000 3.4492 3.4467 2.3826
C 14 7.1662 6.9040 6.4589 8.5076 9.0240 8.1514
C 15 6.2105 5.7834 5.6894 7.5436 7.9329 6.9755
O 16 4.1012 3.5100 3.8878 5.3958 5.6667 4.6767
O 17 9.4357 9.2038 8.6548 10.7750 11.3214 10.4472
C 18 2.7714 2.2956 2.6519 4.0733 4.4275 3.5670
C 19 3.4545 2.3805 4.6882 3.4446 2.3825 1.3295
O 7 O 8 C 9 C 10 O 11 O 12
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O 7 0.0000
O 8 2.3119 0.0000
C 9 8.5818 6.4394 0.0000
C 10 5.3504 3.0695 3.5221 0.0000
O 11 9.3036 7.0565 1.3275 3.9956 0.0000
O 12 4.5870 2.5327 3.9956 1.3275 4.8010 0.0000
C 13 4.2238 2.6387 6.9031 3.5097 7.0324 3.9798
C 14 7.2567 5.1281 1.3252 2.3090 2.2976 2.6704
C 15 6.6616 4.3954 2.3082 1.3302 2.6655 2.3053
O 16 5.0831 2.8051 4.6075 1.3314 4.7972 2.3046
O 17 9.3351 7.3265 1.3263 4.6088 2.2945 4.8018
C 18 3.9209 1.8042 5.7957 2.2994 6.0956 2.6539
C 19 5.7430 5.1216 9.6269 6.3706 9.5585 6.8715
C 13 C 14 C 15 O 16 O 17 C 18
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C 13 0.0000
C 14 5.7921 0.0000
C 15 4.5950 1.3340 0.0000
O 16 2.2956 3.5216 2.2994 0.0000
O 17 8.0810 2.2998 3.5212 5.7963 0.0000
C 18 1.3259 4.6084 3.5128 1.3301 6.9082 0.0000
C 19 2.9014 8.6045 7.3417 5.0849 10.8620 4.2219
C 19
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C 19 0.0000
ATOMIC CHARGES
C 1 0.3784029257
N 2 -0.2538347412
N 3 0.1011981452
C 4 0.1953043139
N 5 -0.2227013925
C 6 0.1254877836
O 7 -0.5746701001
O 8 0.0431504255
C 9 0.3654342737
C 10 0.3176146507
O 11 -0.2456385047
O 12 -0.2500892270
C 13 0.1602645913
C 14 0.1256871929
C 15 0.1213497253
O 16 -0.4463436176
O 17 -0.2456385047
C 18 0.2330133920
C 19 0.0720086681
BOND ANGLES
5 6 2 Nar Car Nar 107.285
6 2 1 Car Nar Car 108.043
2 6 5 Nar Car Nar 107.285
6 5 4 Car Nar Car 108.820
TORSION ANGLES
6 2 1 3 179.974
6 2 1 4 0.026
13 2 1 3 0.026
13 2 1 4 179.974
7 3 1 2 179.974
7 3 1 4 0.026
8 3 1 2 0.026
8 3 1 4 179.974
5 4 1 2 0.026
5 4 1 3 179.974
6 5 4 1 0.026
19 6 2 1 179.974
19 6 2 13 0.026
5 6 2 1 0.026
5 6 2 13 179.974
11 9 14 15 0.026
17 9 14 15 179.974
12 10 16 18 0.026
15 10 16 18 179.974
18 13 2 1 0.026
18 13 2 6 179.974
9 14 15 10 179.974
14 15 10 16 179.974
14 15 10 12 0.026
10 16 18 13 179.974
16 18 13 2 179.974
2 6 5 4 0.026
19 6 5 4 179.974
CHIRAL ATOMS
N 2 is chiral: counterclockwise
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