Geometry & MOs

Info

ID:	173645
PubChem CID:	75665207
Reduced:	FSN3O4C20H22 (1)
Stoich.:	ABC3D4E20F22 (1)
Weight, g/mol:	366.158444
ΔH_f, kcal/mol:	-175.69
Dipole, Da:	1.47
IP(EA), eV:	-8.81(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 3-[2-(3-chlorophenyl)-5-methyl-7-oxo-1,2,3,3a,4,5,6,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC2C(NC(NC2=O)SCC(=O)NC3=CC=C(C=C3)F)O

DOS

IR

Vibrations