Geometry & MOs

Info

ID:	170731
PubChem CID:	75271470
Reduced:	ClFSO3N4H15C22 (1)
Stoich.:	ABCD3E4F15G22 (1)
Weight, g/mol:	465.103279
ΔH_f, kcal/mol:	-21.88
Dipole, Da:	2.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.920286
Charge, e:	1

Chem-info

IUPAC name:

3-[(4-fluorophenyl)methyl]-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

C1=CC=C(C(=C1)C2=NOC(=N2)C[N+]3=C4C=CSC4C(=O)N(C3=O)CC5=CC=C(C=C5)F)Cl

DOS

IR

Vibrations