ISDA: 9HZI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IZH

IUPAC Name: (1~{Z},2~{S})-1-[(~{E})-3-(2-hydroxyphenyl)prop-2-enylidene]-1$l^{4}-azolidine-2-carbaldehyde

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(/C=C/c1ccccc1)=[N+]1CCCC1

InChI: InChI=1S/C13H16N/c1-2-7-13(8-3-1)9-6-12-14-10-4-5-11-14/h1-3,6-9,12H,4-5,10-11H2/q+1/b9-6+

InChI Key: MVFVQXPOJIPBSD-RMKNXTFCSA-N

Physiochemical Descriptor:

Formula: C14 H16 N O2

Molecular weight: 230.282

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{Z},2~{S})-1-[(~{E})-3-(2-hydroxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H15NO2/c16-11-13-7-4-10-15(13)9-3-6-12-5-1-2-8-14(12)17/h1-3,5-6,8-9,11,13H,4,7,10H2/p+1/t13-/m0/s1
InChIKey	InChI	1.06	JBRXZQVMNONUDZ-ZDUSSCGKSA-O
SMILES_CANONICAL	CACTVS	3.385	Oc1ccccc1\C=C\C=[N+]/2CCC[C@H]/2C=O
SMILES	CACTVS	3.385	Oc1ccccc1C=CC=[N+]2CCC[CH]2C=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)/C=C/C=[N+]\2/CCC[C@H]2C=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C=CC=[N+]2CCCC2C=O)O