Geometry & MOs

Info

ID:	297400
PubChem CID:	117616891
Reduced:	N3O4C24H24 (1)
Stoich.:	A3B4C24D24 (1)
Weight, g/mol:	169.056135
ΔH_f, kcal/mol:	-67.22
Dipole, Da:	4.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.191858
Charge, e:	0

Chem-info

IUPAC name:

5-methylidene-3-propan-2-ylsulfanylpyrrol-2-one

Drug info:

PubChemData

Smile

CC1=[N+](C=CC(=C1)CC2=CC3=C(C4=CC=CC=C42)N=CN(C3=O)[C@H]5CCOC[C@@H]5O)O

DOS

IR

Vibrations