ISDA: 10JA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C5N

IUPAC Name: 5-heptyl-1-oxo-1lambda~5~-pyridin-3-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc[nH+]cc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H/p+1

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C12 H19 N O2

Molecular weight: 209.285

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-heptyl-1-oxo-1lambda~5~-pyridin-3-ol
OpenEye OEToolkits	3.1.0.0	5-heptyl-1-oxidanidyl-pyridin-1-ium-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1cc(CCCCCCC)c[n+]([O-])c1
InChI	InChI	1.06	InChI=1S/C12H19NO2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14H,2-7H2,1H3
InChIKey	InChI	1.06	CDDDKVOJAADPBX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCc1cc(O)c[n+]([O-])c1
SMILES	CACTVS	3.385	CCCCCCCc1cc(O)c[n+]([O-])c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCCCCc1cc(c[n+](c1)[O-])O
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCCCCc1cc(c[n+](c1)[O-])O