Molecule ID: 44631736

IUPAC Name: 2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate

Description: The molecule is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3. It is a tautomer of a 5-bromotryptophan.

SMILES: NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O

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

InChI: InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)

Molecular Properties:
- Polar Surface Area: 83.6 Ų
- LogP: 0.5