Geometry & MOs

Info

ID:	161166
PubChem CID:	57390937
Reduced:	SN2C26H27 (1)
Stoich.:	AB2C26D27 (1)
Weight, g/mol:	348.12224
ΔH_f, kcal/mol:	87.27
Dipole, Da:	2.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.376541
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-methoxyphenyl)methyl]-5-(4-oxocyclohexa-2,5-dien-1-ylidene)-1,4-dihydroimidazo[4,5-b]pyrazin-2-one

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CCCC4=CC=CC=C4

DOS

IR

Vibrations