Geometry & MOs

Info

ID:	79716
PubChem CID:	49830110
Reduced:	FSO3N4C20H20 (1)
Stoich.:	ABC3D4E20F20 (1)
Weight, g/mol:	417.038788
ΔH_f, kcal/mol:	-3.89
Dipole, Da:	8.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.115533
Charge, e:	0

Chem-info

IUPAC name:

7-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1C(C#N)C2=CC=C(C=C2)F)C(=O)CSC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations