ISDA: 9QWY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JBP

IUPAC Name: Trigonelline

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc[nH+]cc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H/p+1

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C7 H8 N O2

Molecular weight: 138.144

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-methylpyridin-1-ium-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1
InChIKey	InChI	1.06	WWNNZCOKKKDOPX-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	C[n+]1cccc(c1)C(O)=O
SMILES	CACTVS	3.385	C[n+]1cccc(c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[n+]1cccc(c1)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	C[n+]1cccc(c1)C(=O)O

Chemical Database Mapping