Molecule ID: 25201854

IUPAC Name: 3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate

Description: The molecule is zwitterionic form of cetraxate 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 cetraxate.

SMILES: NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1

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

InChI: InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)

Molecular Properties:
- Polar Surface Area: 94.1 Ų
- LogP: 0.3