Geometry & MOs

Info

ID:	229219
PubChem CID:	87567208
Reduced:	NSO3C10H17 (1)
Stoich.:	ABC3D10E17 (1)
Weight, g/mol:	461.134004
ΔH_f, kcal/mol:	-162.5
Dipole, Da:	0.44
IP(EA), eV:	-9.36(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride

Drug info:

PubChemData

Smile

CC1C(CC(=O)N1C(=O)OC(C)(C)C)S

DOS

IR

Vibrations