Molecule ID: 45266852

IUPAC Name: 3-(7-chloro-1H-indol-3-yl)-2-iminopropanoic acid

Description: The molecule is a zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of the imino tautomer of 7-chloro-alpha,beta-didehydrotryptophan. It is a conjugate acid of a 2-imino-3-(7-chloroindol-3-yl)propionate(1-). It is a tautomer of a 7-chloro-alpha,beta-didehydrotryptophan.

SMILES: N=C(Cc1c[nH]c2c(Cl)cccc12)C(=O)O

SELFIES: [N][=C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)

Molecular Properties:
- Polar Surface Area: 76.9 Ų
- LogP: 2.1