ISDA: 9MAW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENP

IUPAC Name: 1-Adamantylacetic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1C2CC3CC1CC(C2)C3

InChI: InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+

InChI Key: ORILYTVJVMAKLC-YNFQOJQRSA-N

Physiochemical Descriptor:

Formula: C12 H18 O2

Molecular weight: 194.270

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(1-adamantyl)ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)/t8-,9+,10-,12-
InChIKey	InChI	1.06	AOTQGWFNFTVXNQ-GOCCLTDMSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CC12CC3CC(CC(C3)C1)C2
SMILES	CACTVS	3.385	OC(=O)CC12CC3CC(CC(C3)C1)C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1C2CC3CC1CC(C2)(C3)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	C1C2CC3CC1CC(C2)(C3)CC(=O)O