Geometry & MOs

Info

ID:	173662
PubChem CID:	75666933
Reduced:	N3O4C20H24 (1)
Stoich.:	A3B4C20D24 (1)
Weight, g/mol:	397.198814
ΔH_f, kcal/mol:	-127.74
Dipole, Da:	1.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.057045
Charge, e:	1

Chem-info

IUPAC name:

2-(3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

Drug info:

PubChemData

Smile

CCN1C(=O)C2C=CC=CC2=[N+](C1=O)CC(=O)NC(C)CCC3=CC=CO3

DOS

IR

Vibrations