ISDA: 9RF4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JFE

IUPAC Name: 2-oxidanyl-5-(pentanoylamino)benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H15 N O4

Molecular weight: 237.252

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-oxidanyl-5-(pentanoylamino)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H15NO4/c1-2-3-4-11(15)13-8-5-6-10(14)9(7-8)12(16)17/h5-7,14H,2-4H2,1H3,(H,13,15)(H,16,17)
InChIKey	InChI	1.06	INYMOBCCKQWGEY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCC(=O)Nc1ccc(O)c(c1)C(O)=O
SMILES	CACTVS	3.385	CCCCC(=O)Nc1ccc(O)c(c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCC(=O)Nc1ccc(c(c1)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCC(=O)Nc1ccc(c(c1)C(=O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	24284578
ZINC	ZINC000011638447