Geometry & MOs

Info

ID:	392090
PubChem CID:	135012773
Reduced:	NSO4H15C16 (1)
Stoich.:	ABC4D15E16 (1)
Weight, g/mol:	545.195071
ΔH_f, kcal/mol:	-49.38
Dipole, Da:	4.59
IP(EA), eV:	-9.3(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3-benzyl-2-oxo-4-propyl-1H-3-benzazepin-1-yl)-8-nitrobenzo[b][1,4]benzoxazepin-6-one

Drug info:

PubChemData

Smile

CC(=O)O[C@H](C1=CC=CC=C1)[C@H]([N+](=O)[O-])SC2=CC=CC=C2

DOS

IR

Vibrations