Geometry & MOs

Info

ID:	229006
PubChem CID:	87566760
Reduced:	FSN3O3C26H32 (1)
Stoich.:	ABC3D3E26F32 (1)
Weight, g/mol:	450.11802
ΔH_f, kcal/mol:	-90.65
Dipole, Da:	1.58
IP(EA), eV:	-8.7(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)CN1C=CC(=N1)/C=C\2/CN(CCC2S)C(C3=CC=CC=C3F)C(=O)C4CC4

DOS

IR

Vibrations