Geometry & MOs

Info

ID:	195391
PubChem CID:	78681285
Reduced:	SN3O3C18H22 (1)
Stoich.:	AB3C3D18E22 (1)
Weight, g/mol:	404.126658
ΔH_f, kcal/mol:	-20.38
Dipole, Da:	12.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.057117
Charge, e:	1

Chem-info

IUPAC name:

ethyl-[[5-(4-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidin-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CS1)CC2=NC(=O)C3=CC(C(=CC3=N2)OC)OC

DOS

IR

Vibrations