Geometry & MOs

Info

ID:	396731
PubChem CID:	135029104
Reduced:	N3O4C21H25 (1)
Stoich.:	A3B4C21D25 (1)
Weight, g/mol:	369.194008
ΔH_f, kcal/mol:	-56.1
Dipole, Da:	3.54
IP(EA), eV:	-8.98(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl (5aS,9aR)-3-phenyl-1,3,5a,6,8,9-hexahydroazirino[2,1-j]quinoline-7,7-dicarboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C(C/C=C/C=C/C1=CC=CC=C1)(CC(=C)N=[N+]=[N-])C(=O)OCC

DOS

IR

Vibrations