Sign In Join Free

Products Information

Metronidazole monosuccinate 4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]-4-oxobutanoic acid
Metronidazole monosuccinate
4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]-4-oxobutanoic acid ID: BBC/451
CAS:13182-87-1
Supplier:Aronis

Get a quote


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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              -----------
   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
   2    1    3  Nar  Car  Ntr    126.402
   2    1    4  Nar  Car  Car    107.535
   3    1    4  Ntr  Car  Car    126.063
   1    2    6  Car  Nar  Car    108.043
   1    2   13  Car  Nar   C3    126.079
   6    2   13  Car  Nar   C3    125.878
   1    3    7  Car  Ntr   O-    120.103
   1    3    8  Car  Ntr   O2    119.199
   7    3    8   O-  Ntr   O2    120.699
   1    4    5  Car  Car  Nar    108.317
   4    5    6  Car  Nar  Car    108.820
   2    6   19  Nar  Car   C3    125.738
   2    6    5  Nar  Car  Nar    107.285
   5    6   19  Nar  Car   C3    126.977
  11    9   14 O.co2  Cac   C3    120.022
  14    9   17   C3  Cac O.co2    120.303
  11    9   17 O.co2  Cac O.co2    119.675
  12   10   16   O2   C2   O3    120.167
  15   10   16   C3   C2   O3    119.518
  12   10   15   O2   C2   C3    120.315
   2   13   18  Nar   C3   C3    119.612
   9   14   15  Cac   C3   C3    120.450
  10   15   14   C2   C3   C3    120.156
  10   16   18   C2   O3   C3    119.522
  13   18   16   C3   C3   O3    119.612


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