Geometry & MOs

Info

ID:	14571
PubChem CID:	415128
Reduced:	SO2N4C13H19 (1)
Stoich.:	AB2C4D13E19 (1)
Weight, g/mol:	295.122872
ΔH_f, kcal/mol:	-47.04
Dipole, Da:	4.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768942
Charge, e:	1

Chem-info

IUPAC name:

2-[3-[(4-amino-2-ethoxypyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol

Drug info:

PubChemData

Smile

CCOC1=NC=C(C(=N1)N)C[N+]2=CSC(=C2C)CCO

DOS

IR

Vibrations