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Details

Stereochemistry RACEMIC
Molecular Formula C19H25Cl2N3O3.C4H4O4
Molecular Weight 530.398
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of GR-89696 FUMARATE

SMILES

OC(=O)\C=C\C(O)=O.COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC3=CC(Cl)=C(Cl)C=C3

InChI

InChIKey=ABTNETSDXZBJTE-WLHGVMLRSA-N
InChI=1S/C19H25Cl2N3O3.C4H4O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;5-3(6)1-2-4(7)8/h4-5,10,15H,2-3,6-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

HIDE SMILES / InChI

Molecular Formula C4H4O4
Molecular Weight 116.0722
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Molecular Formula C19H25Cl2N3O3
Molecular Weight 414.326
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Record UNII
YDF52K5SDR
Record Status Validated (UNII)
Record Version