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Details

Stereochemistry RACEMIC
Molecular Formula 2C10H10FNO2.2ClH.H2O
Molecular Weight 481.318
Optical Activity ( + / - )
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of FLUPAROXAN HYDROCHLORIDE HEMIHYDRATE, (±)-

SMILES

O.Cl.Cl.FC1=CC=CC2=C1O[C@H]3CNC[C@@H]3O2.FC4=CC=CC5=C4O[C@H]6CNC[C@@H]6O5

InChI

InChIKey=SDEFUPMOIFOLSQ-IYLDIKPPSA-N
InChI=1S/2C10H10FNO2.2ClH.H2O/c2*11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7;;;/h2*1-3,8-9,12H,4-5H2;2*1H;1H2/t2*8-,9-;;;/m00.../s1

HIDE SMILES / InChI

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
MOL RATIO 2 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C10H10FNO2
Molecular Weight 195.1903
Charge 0
Count
MOL RATIO 2 MOL RATIO (average)
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
O53Z6W28DK
Record Status Validated (UNII)
Record Version