ISDA: 9UDR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1LZO

IUPAC Name: N-[(4-hydroxy-3-nitrophenyl)acetyl]glycine

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: C10 H10 N2 O6

Molecular weight: 254.196

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(4-hydroxy-3-nitrophenyl)acetyl]glycine
OpenEye OEToolkits	3.1.0.0	2-[2-(3-nitro-4-oxidanyl-phenyl)ethanoylamino]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[N+]([O-])c1cc(ccc1O)CC(=O)NCC(=O)O
InChI	InChI	1.06	InChI=1S/C10H10N2O6/c13-8-2-1-6(3-7(8)12(17)18)4-9(14)11-5-10(15)16/h1-3,13H,4-5H2,(H,11,14)(H,15,16)
InChIKey	InChI	1.06	GTYVYDYXIPPDBJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
SMILES	CACTVS	3.385	OC(=O)CNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1CC(=O)NCC(=O)O)[N+](=O)[O-])O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1CC(=O)NCC(=O)O)[N+](=O)[O-])O