Geometry & MOs

Info

ID:	170720
PubChem CID:	75271407
Reduced:	SN4O4H19C23 (1)
Stoich.:	AB4C4D19E23 (1)
Weight, g/mol:	463.107616
ΔH_f, kcal/mol:	-9.88
Dipole, Da:	1.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.921387
Charge, e:	1

Chem-info

IUPAC name:

3-(3-methoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NOC(=N2)C[N+]3=C4C=CSC4C(=O)N(C3=O)C5=CC(=CC=C5)OC

DOS

IR

Vibrations