Geometry & MOs

Info

ID:	229483
PubChem CID:	87567811
Reduced:	FSN2O3H13C16 (1)
Stoich.:	ABC2D3E13F16 (1)
Weight, g/mol:	486.142316
ΔH_f, kcal/mol:	-94.91
Dipole, Da:	5.15
IP(EA), eV:	-9.2(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=NC2=C(S1)C=C(C=C2)F)OC3=CC=C(C=C3)O

DOS

IR

Vibrations