ISDA: 23UH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MES

IUPAC Name: 2-(undecylcarbamoyl)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: C19 H29 N O3

Molecular weight: 319.438

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 13

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(undecylcarbamoyl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-8-9-12-15-20-18(21)16-13-10-11-14-17(16)19(22)23/h10-11,13-14H,2-9,12,15H2,1H3,(H,20,21)(H,22,23)
InChIKey	InChI	1.06	VULZOPQEZYPZLI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCNC(=O)c1ccccc1C(O)=O
SMILES	CACTVS	3.385	CCCCCCCCCCCNC(=O)c1ccccc1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCNC(=O)c1ccccc1C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCNC(=O)c1ccccc1C(=O)O