Geometry & MOs

Info

ID:	383348
PubChem CID:	134975022
Reduced:	NO2C12H19 (2)
Stoich.:	AB2C12D19 (2)
Weight, g/mol:	445.151214
ΔH_f, kcal/mol:	-191.87
Dipole, Da:	1.67
IP(EA), eV:	-8.75(0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

O-ethyl [1-(6-chloropyridin-3-yl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-5-methylhexan-3-yl]sulfanylmethanethioate

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H](CC(CNC)C(=O)OCC)[C@H]1CCCCN1[C@@H](C)C2=CC=CC=C2

DOS

IR

Vibrations