Molecule ID: 44423076

IUPAC Name: nan

Description: The molecule is a benzoate that is the conjugate base of carboxy-PTIO, obtained by deprotonation of the carboxy group. It is a member of benzoates and a radical anion. It is a conjugate acid of a carboxy-PTIO.

SMILES: CC1(C)N([O])C(c2ccc(C(=O)[O-])cc2)=[N+]([O-])C1(C)C

SELFIES: [C][C][Branch1][C][C][N][Branch1][C][OH0][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N+1][Branch1][C][O-1][C][Ring1][P][Branch1][C][C][C]

InChI: InChI=1S/C14H17N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8H,1-4H3,(H,17,18)/p-1

Molecular Properties:
- Polar Surface Area: 73.1 Ų
- LogP: 1.4