Geometry & MOs

Info

ID:	426032
PubChem CID:	135135127
Reduced:	N3O4C20H26 (1)
Stoich.:	A3B4C20D26 (1)
Weight, g/mol:	360.161997
ΔH_f, kcal/mol:	-66.71
Dipole, Da:	3.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.132500
Charge, e:	0

Chem-info

IUPAC name:

N-[5-[[3-[(2,6-dimethylpyridin-4-yl)oxymethyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C)/[N+](=C/2\CC=CC=C2OC(=O)N3CCCC3)/OC)NO

DOS

IR

Vibrations