ISDA: 8QM5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: W4U

IUPAC Name: 1-(4-chlorophenyl)cyclopentane-1-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C2CCCC2)cc1

InChI: InChI=1S/C11H14/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7,11H,4-5,8-9H2

InChI Key: VDIHFNQRHGYISG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H13 Cl O2

Molecular weight: 224.683

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(4-chlorophenyl)cyclopentane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H13ClO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKey	InChI	1.06	QJNFJEMGWIQMJT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1(CCCC1)c2ccc(Cl)cc2
SMILES	CACTVS	3.385	OC(=O)C1(CCCC1)c2ccc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2(CCCC2)C(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2(CCCC2)C(=O)O)Cl

Chemical Database Mapping