Geometry & MOs

Info

ID:	165111
PubChem CID:	74501699
Reduced:	ClN2O4C21H23 (1)
Stoich.:	AB2C4D21E23 (1)
Weight, g/mol:	469.223966
ΔH_f, kcal/mol:	-94.76
Dipole, Da:	4.68
IP(EA), eV:	-8.07(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(4-oxo-4aH-quinazolin-2-yl)ethyl]-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)propanamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1CN2CC3CC2C(=O)N3C4=CC(=CC=C4)Cl)OC)OC

DOS

IR

Vibrations