Geometry & MOs

Info

ID:	165112
PubChem CID:	74501949
Reduced:	O3N4C28H29 (1)
Stoich.:	A3B4C28D29 (1)
Weight, g/mol:	468.216141
ΔH_f, kcal/mol:	4.85
Dipole, Da:	13.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.022836
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(OC2=CC=CC=C2C[NH+]1CCC(=O)NCCC3=NC(=O)C4C=CC=CC4=N3)C5=CC=CC=C5

DOS

IR

Vibrations