Geometry & MOs

Info

ID:	149106
PubChem CID:	53788778
Reduced:	N2O4H17C19 (1)
Stoich.:	A2B4C17D19 (1)
Weight, g/mol:	341.126323
ΔH_f, kcal/mol:	-84.94
Dipole, Da:	13.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.979515
Charge, e:	0

Chem-info

IUPAC name:

benzyl 6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(NC2=[N+](C1=O)C=C(C=C2)C(=O)O)C=CC3=CC=CC=C3OC

DOS

IR

Vibrations