Geometry & MOs

Info

ID:	170727
PubChem CID:	75271466
Reduced:	SN5O5C23H26 (1)
Stoich.:	AB5C5D23E26 (1)
Weight, g/mol:	461.128351
ΔH_f, kcal/mol:	-130.25
Dipole, Da:	5.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799101
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CCN1C(=O)C2C(=NC(=[N+]3CCCCC3)S2)N(C1=O)CC(=O)NC4=CC5=C(C=C4)OCCO5

DOS

IR

Vibrations