Geometry & MOs

Info

ID:	142043
PubChem CID:	52971343
Reduced:	ClSN3O3C21H21 (1)
Stoich.:	ABC3D3E21F21 (1)
Weight, g/mol:	389.132374
ΔH_f, kcal/mol:	-71.86
Dipole, Da:	3.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.907055
Charge, e:	1

Chem-info

IUPAC name:

1-(furan-2-ylmethyl)-4-(naphthalen-1-ylmethylsulfanyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one

Drug info:

PubChemData

Smile

C1CC2=C(NC(=O)[N+](=C2C1)CC3=CC=CO3)SCC(=O)NCC4=CC=CC=C4Cl

DOS

IR

Vibrations