Geometry & MOs

Info

ID:	40512
PubChem CID:	8144255
Reduced:	SO3N4C21H24 (1)
Stoich.:	AB3C4D21E24 (1)
Weight, g/mol:	404.106888
ΔH_f, kcal/mol:	-9.44
Dipole, Da:	3.42
IP(EA), eV:	-8.37(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(S)-furan-2-yl(phenyl)methyl]azanium

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C2=NN(C(=S)O2)CN3CCN(CC3)C4=CC=CC=C4)OC

DOS

IR

Vibrations