L-Ornidazole
C7H10ClN3O3
166734-83-4 Copyright (C) 2024 ACS
 14 14  0  0  1  0  0  0  0  0999 V2000
    3.8500    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5400    5.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1048    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1821    3.4208    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
    8.6884    3.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061    4.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <cas.rn>
166734-83-4

> <cas.index.name>
1H-Imidazole-1-ethanol, α-(chloromethyl)-2-methyl-5-nitro-, (αS)-

> <molecular.formula>
C7H10ClN3O3

> <molecular.weight>
219.63

> <boiling.point.predicted>
443.239±40.00 °C    Press: 760.00 Torr

> <density.predicted>
1.532±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.286±0.20    Most Acidic Temp: 25 °C

$$$$
