ISDA: 6C55

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: EKD

IUPAC Name: (cyclohexylamino)(oxo)acetic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCCCC1

InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChI Key: XDTMQSROBMDMFD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H13 N O3

Molecular weight: 171.194

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(cyclohexylamino)(oxo)acetic acid
OpenEye OEToolkits	2.0.6	2-(cyclohexylamino)-2-oxidanylidene-ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(NC1CCCCC1)=O)(O)=O
InChI	InChI	1.03	InChI=1S/C8H13NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)
InChIKey	InChI	1.03	JXKXKOUBASQQOF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C(=O)NC1CCCCC1
SMILES	CACTVS	3.385	OC(=O)C(=O)NC1CCCCC1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C1CCC(CC1)NC(=O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	C1CCC(CC1)NC(=O)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	6994051
ZINC	ZINC000011535759
SureChEMBL	SCHEMBL8937797