Ingredients

4-coffee acid

C25H28N6O7

Basic Information

Grouped by core information, identifiers, and descriptions.

Name: 4-coffee acid
Molecular Formula: C25H28N6O7
Molecular Weight: No data
Canonical SMILES: CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O
Isomeric SMILES: CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O
InChI: InChI=1S/C8H12N4O2.C7H7NO2.C6H5NO2.C4H4O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5;1-2-4-5-3-1/h4-6H,1-3H3;2-5H,1H3;1-4H,(H,8,9);1-4H
Oral Bioavailability: No data
Drug Likeness: 0.458
DL Score: No data
Caco-2 Permeability: No data
ALogP: No data
Bioavailability Score: No data