ISDA: 9RG4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JHS

IUPAC Name: 5-Formyl-2-furancarboxylic Acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccoc1

InChI: InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H

InChI Key: YLQBMQCUIZJEEH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H4 O4

Molecular weight: 140.094

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-methanoylfuran-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)
InChIKey	InChI	1.06	SHNRXUWGUKDPMA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1oc(C=O)cc1
SMILES	CACTVS	3.385	OC(=O)c1oc(C=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(oc1C=O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(oc1C=O)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	2793719
ChEBI	84206
ZINC	ZINC000002566292
SureChEMBL	SCHEMBL86396