ISDA: 6DJF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GNV

IUPAC Name: 4-hydroxyquinoline-3,8-dicarboxylic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2ncccc2c1

InChI: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H

InChI Key: SMWDFEZZVXVKRB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H7 N O5

Molecular weight: 233.177

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-hydroxyquinoline-3,8-dicarboxylic acid
OpenEye OEToolkits	2.0.6	4-oxidanylquinoline-3,8-dicarboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2cc(c1c(c(c(C(O)=O)cn1)O)c2)C(O)=O
InChI	InChI	1.03	InChI=1S/C11H7NO5/c13-9-5-2-1-3-6(10(14)15)8(5)12-4-7(9)11(16)17/h1-4H,(H,12,13)(H,14,15)(H,16,17)
InChIKey	InChI	1.03	YYLVBIBWUBXXRA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cccc2c(O)c(cnc12)C(O)=O
SMILES	CACTVS	3.385	OC(=O)c1cccc2c(O)c(cnc12)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(c(c1)C(=O)O)ncc(c2O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(c(c1)C(=O)O)ncc(c2O)C(=O)O

Chemical Database Mapping