Geometry & MOs

Info

ID:	157230
PubChem CID:	56422426
Reduced:	ClN3O3C21H26 (1)
Stoich.:	AB3C3D21E26 (1)
Weight, g/mol:	365.129694
ΔH_f, kcal/mol:	-91.09
Dipole, Da:	3.98
IP(EA), eV:	-9.13(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)N3CCCCC3C4OCCO4)Cl

DOS

IR

Vibrations