Molecule ID: 44229226

IUPAC Name: (2S)-2-azaniumyl-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate

Description: The molecule is zwitterionic form of L-dopaquinone arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-dopaquinone.

SMILES: N[C@@H](CC1=CC(=O)C(=O)C=C1)C(=O)O

SELFIES: [N][C@@H1][Branch1][S][C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: -2.8