ISDA: 9UDT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L81

IUPAC Name: 6-[2-(4-hydroxy-3,5-dinitrophenyl)acetamido]hexanoic 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: C14 H17 N3 O8

Molecular weight: 355.300

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	6-[2-(4-hydroxy-3,5-dinitrophenyl)acetamido]hexanoic acid
OpenEye OEToolkits	3.1.0.0	6-[2-(3,5-dinitro-4-oxidanyl-phenyl)ethanoylamino]hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1O)CC(=O)NCCCCCC(=O)O
InChI	InChI	1.06	InChI=1S/C14H17N3O8/c18-12(15-5-3-1-2-4-13(19)20)8-9-6-10(16(22)23)14(21)11(7-9)17(24)25/h6-7,21H,1-5,8H2,(H,15,18)(H,19,20)
InChIKey	InChI	1.06	VMVJGJQEJWLDJF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CCCCCNC(=O)Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O
SMILES	CACTVS	3.385	OC(=O)CCCCCNC(=O)Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)NCCCCCC(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)NCCCCCC(=O)O