(4R)-2-Amino-4-[(4aS)-8-chloro-10-fluoro-2,3,4,4a,5,6-hexahydro-12-oxo-3-(1-o...
C25H19ClF2N4O3S
2771246-13-8 Copyright (C) 2025 ACS
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    6.1600    7.9109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    2.5761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6129    5.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9225    8.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0  0  0  0
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  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
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M  END
> <cas.rn>
2771246-13-8

> <cas.index.name>
Benzo[b]thiophene-3-carbonitrile, 2-amino-4-[(4aS)-8-chloro-10-fluoro-2,3,4,4a,5,6-hexahydro-12-oxo-3-(1-oxo-2-propen-1-yl)-1H,12H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-, (4R)-

> <molecular.formula>
C25H19ClF2N4O3S

> <molecular.weight>
528.96

> <boiling.point.predicted>
815.768±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.562±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
-1.154±0.20    Most Basic Temp: 25 °C

$$$$
