Geometry & MOs

Info

ID:	192929
PubChem CID:	78326200
Reduced:	N3O3C17H24 (1)
Stoich.:	A3B3C17D24 (1)
Weight, g/mol:	457.245095
ΔH_f, kcal/mol:	-111.26
Dipole, Da:	2.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.056266
Charge, e:	1

Chem-info

IUPAC name:

3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1-ethyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

Drug info:

PubChemData

Smile

CCCCN(C)C(=O)CN1C(=O)C2C=CC=CC2=[N+](C1=O)CC

DOS

IR

Vibrations