Opicapone
C15H10Cl2N4O6
923287-50-7 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.6200 8.3108 0.0 0
M  V30 2 Cl 4.6200 2.9761 0.0 0
M  V30 3 Cl 1.5400 8.3108 0.0 0
M  V30 4 O 1.5400 2.9761 0.0 0
M  V30 5 C 0.0000 5.6435 0.0 0
M  V30 6 N 13.8354 4.3159 0.0 0 VAL=5
M  V30 7 O 15.0813 3.4107 0.0 0
M  V30 8 O 13.9964 5.8474 0.0 0
M  V30 9 O 10.6997 0.0000 0.0 0
M  V30 10 O 13.5134 1.2526 0.0 0
M  V30 11 C 6.1600 5.6435 0.0 0
M  V30 12 N 7.0652 4.3976 0.0 0
M  V30 13 N 7.0652 6.8894 0.0 0
M  V30 14 C 8.5299 4.8735 0.0 0
M  V30 15 O 8.5299 6.4135 0.0 0
M  V30 16 C 4.6200 5.6435 0.0 0
M  V30 17 C 3.8500 6.9772 0.0 0
M  V30 18 C 3.8500 4.3099 0.0 0
M  V30 19 C 2.3100 6.9772 0.0 0
M  V30 20 N 2.3100 4.3099 0.0 0 VAL=5
M  V30 21 C 1.5400 5.6435 0.0 0
M  V30 22 C 9.7758 3.9683 0.0 0
M  V30 23 C 11.1826 4.5946 0.0 0
M  V30 24 C 9.6147 2.4368 0.0 0
M  V30 25 C 12.4285 3.6894 0.0 0
M  V30 26 C 10.8608 1.5315 0.0 0
M  V30 27 C 12.2675 2.1579 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 17
M  V30 2 1 2 18
M  V30 3 1 3 19
M  V30 4 2 4 20
M  V30 5 1 5 21
M  V30 6 2 6 7
M  V30 7 2 6 8
M  V30 8 1 6 25
M  V30 9 1 9 26
M  V30 10 1 10 27
M  V30 11 1 11 12
M  V30 12 2 11 13
M  V30 13 1 11 16
M  V30 14 2 12 14
M  V30 15 1 13 15
M  V30 16 1 14 15
M  V30 17 1 14 22
M  V30 18 1 16 17
M  V30 19 2 16 18
M  V30 20 2 17 19
M  V30 21 1 18 20
M  V30 22 1 19 21
M  V30 23 2 20 21
M  V30 24 2 22 23
M  V30 25 1 22 24
M  V30 26 1 23 25
M  V30 27 2 24 26
M  V30 28 2 25 27
M  V30 29 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
923287-50-7

> <cas.index.name>
1,2-Benzenediol, 5-[3-(2,5-dichloro-4,6-dimethyl-1-oxido-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitro-

> <molecular.formula>
C15H10Cl2N4O6

> <molecular.weight>
413.17

> <boiling.point.predicted>
701.1±70.0 °C    Press: 760 Torr

> <density.predicted>
1.80±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
4.67±0.38    Most Acidic Temp: 25 °C

$$$$
