N-[(3-Chloro-6-fluorobenzo[b]thien-2-yl)carbonyl]-D-phenylalanine
C18H13ClFNO3S
1279713-77-7 Copyright (C) 2024 ACS
 25 27  0  0  1  0  0  0  0  0999 V2000
    9.6694    6.7117    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6111    2.4611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6100    3.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6100    4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1453    2.7552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9436    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1453    5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9436    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2773    3.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2773    4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <cas.rn>
1279713-77-7

> <cas.index.name>
D-Phenylalanine, N-[(3-chloro-6-fluorobenzo[b]thien-2-yl)carbonyl]-

> <molecular.formula>
C18H13ClFNO3S

> <molecular.weight>
377.82

> <boiling.point.predicted>
608.564±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.463±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.250±0.10    Most Acidic Temp: 25 °C

$$$$
