Tonabersat
C20H19ClFNO4
175013-84-0 Copyright (C) 2025 ACS
 27 29  0  0  1  0  0  0  0  0999 V2000
    6.1600    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1973   10.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    9.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.6684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2400    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    8.0021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4700    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 13  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
 16  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <cas.rn>
175013-84-0

> <cas.index.name>
Benzamide, N-[(3S,4S)-6-acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-3-chloro-4-fluoro-

> <molecular.formula>
C20H19ClFNO4

> <molecular.weight>
391.82

> <boiling.point.predicted>
554.501±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.383±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
11.860±0.60    Most Acidic Temp: 25 °C

$$$$
