Molecule ID: 129626785

IUPAC Name: 4-[6-benzyl-5-[(2-phenylacetyl)amino]pyrazin-2-yl]phenolate

Description: The molecule is an organic anion obtained by deprotonation of the amide group of oxidized Renilla luciferin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an oxidized Renilla luciferin.

SMILES: [O-]c1ccc(-c2cnc(N=C(O)Cc3ccccc3)c(Cc3ccccc3)n2)cc1

SELFIES: [O-1][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][N][=C][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]

InChI: InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)/p-1

Molecular Properties:
- Polar Surface Area: 77.9 Ų
- LogP: 4.8