ISDA: 9RDQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JEC

IUPAC Name: 5-(butylcarbamoylamino)-2-oxidanyl-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 H16 N2 O4

Molecular weight: 252.266

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 18

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H16N2O4/c1-2-3-6-13-12(18)14-8-4-5-10(15)9(7-8)11(16)17/h4-5,7,15H,2-3,6H2,1H3,(H,16,17)(H2,13,14,18)
InChIKey	InChI	1.06	RWKWKMQNLHLVPH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCNC(=O)Nc1ccc(O)c(c1)C(O)=O
SMILES	CACTVS	3.385	CCCCNC(=O)Nc1ccc(O)c(c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCNC(=O)Nc1ccc(c(c1)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCNC(=O)Nc1ccc(c(c1)C(=O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	309757