Geometry & MOs

Info

ID:	54472
PubChem CID:	17388735
Reduced:	OCl3N3C21H34 (1)
Stoich.:	AB3C3D21E34 (1)
Weight, g/mol:	400.163436
ΔH_f, kcal/mol:	-116.95
Dipole, Da:	0.85
IP(EA), eV:	-8.68(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazine

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=C(C(=CC(=N2)CN(C)C)CN(C)C)O.Cl.Cl.Cl

DOS

IR

Vibrations