Geometry & MOs

Info

ID:	192930
PubChem CID:	78326201
Reduced:	N4O5C24H33 (1)
Stoich.:	A4B5C24D33 (1)
Weight, g/mol:	456.23727
ΔH_f, kcal/mol:	-165.46
Dipole, Da:	7.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.203372
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C2CCCCC2C(=O)N(C1=O)CC(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations