ISDA: 7FZT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WHZ

IUPAC Name: (1R,2S)-2-(3,4-dichlorobenzamido)cyclohexane-1-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CCCCC1)c1ccccc1

InChI: InChI=1S/C13H17NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,14,15)

InChI Key: KQJYDHWNYPRIRY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H15 Cl2 N O3

Molecular weight: 316.180

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1R,2S)-2-(3,4-dichlorobenzamido)cyclohexane-1-carboxylic acid
OpenEye OEToolkits	2.0.7	(1~{R},2~{S})-2-[(3,4-dichlorophenyl)carbonylamino]cyclohexane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CCCCC1C(=O)O)c1ccc(Cl)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C14H15Cl2NO3/c15-10-6-5-8(7-11(10)16)13(18)17-12-4-2-1-3-9(12)14(19)20/h5-7,9,12H,1-4H2,(H,17,18)(H,19,20)/t9-,12+/m1/s1
InChIKey	InChI	1.06	UNBOSHDTTWSTJX-SKDRFNHKSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2ccc(Cl)c(Cl)c2
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccc(Cl)c(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(=O)N[C@H]2CCCC[C@H]2C(=O)O)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(=O)NC2CCCCC2C(=O)O)Cl)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	168300898