
C16H14Cl2DN5OS2
3058199-58-6 Copyright (C) 2024 ACS
 27 29  0  0  1  0  0  0  0  0999 V2000
    5.3348    2.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2322    2.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6690    4.0392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2953    2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5742    5.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1058    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754    2.4537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    4.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8295    4.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374    3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5426    4.6831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7954    1.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0742    4.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7007    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6201    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  ISO  1  27   2
M  END
> <cas.rn>
3058199-58-6

> <cas.index.name>
Not Yet Assigned

> <molecular.formula>
C16H14Cl2DN5OS2

> <molecular.weight>
429.37

> <boiling.point.predicted>
641.783±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.544±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
14.466±0.20    Most Acidic Temp: 25 °C

$$$$
