Molecule ID: 5462653

IUPAC Name: 3-aminopropanenitrile;(E)-but-2-enedioic acid

Description: The molecule is a fumarate salt prepared from beta-aminopropionitrile by reaction of one molecule of fumaric acid for every two molecules of beta-aminopropionitrile. It has a role as an antineoplastic agent, an antirheumatic drug, a collagen cross-linking inhibitor and a plant metabolite. It contains a beta-ammoniopropionitrile.

SMILES: N#CCCN.N#CCCN.O=C(O)/C=C/C(=O)O

SELFIES: [N][#C][C][C][N].[N][#C][C][C][N].[O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O]

InChI: InChI=1S/C4H4O4.2C3H6N2/c5-3(6)1-2-4(7)8;2*4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);2*1-2,4H2/b2-1+;;

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: nan