Geometry & MOs

Info

ID:	391317
PubChem CID:	135004298
Reduced:	NO7H20C21 (1)
Stoich.:	AB7C20D21 (1)
Weight, g/mol:	433.127385
ΔH_f, kcal/mol:	-218.8
Dipole, Da:	7.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.435557
Charge, e:	0

Chem-info

IUPAC name:

dimethyl (E)-2-[1-(5-nitro-1H-indol-3-yl)-1H-isoquinolin-2-yl]but-2-enedioate

Drug info:

PubChemData

Smile

CCOC(=O)/C(=C(\C(=O)OCC)/[N+]1=CC2=CC=CC=C2C=C1)/C3=C(COC3=O)O

DOS

IR

Vibrations