Geometry & MOs

Info

ID:	229241
PubChem CID:	87567243
Reduced:	FSN2O2C20H21 (1)
Stoich.:	ABC2D2E20F21 (1)
Weight, g/mol:	465.165304
ΔH_f, kcal/mol:	-7.12
Dipole, Da:	4.56
IP(EA), eV:	-9.14(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride

Drug info:

PubChemData

Smile

C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C4=CC=NO4)/C3)S

DOS

IR

Vibrations