Geometry & MOs

Info

ID:	193426
PubChem CID:	78393664
Reduced:	IO2N3C13H13 (1)
Stoich.:	AB2C3D13E13 (1)
Weight, g/mol:	298.077599
ΔH_f, kcal/mol:	72.89
Dipole, Da:	7.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.966471
Charge, e:	0

Chem-info

IUPAC name:

3-hydroxy-4-[(2-phenyl-4,5-dihydroimidazol-1-yl)-sulfanylmethylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

C1=CC(=CN=O)N(C=C1)COC[N+]2=CC=CC(=C2)I

DOS

IR

Vibrations