Geometry & MOs

Info

ID:	229305
PubChem CID:	87567374
Reduced:	SN3O3C35H37 (1)
Stoich.:	AB3C3D35E37 (1)
Weight, g/mol:	385.162412
ΔH_f, kcal/mol:	-6.92
Dipole, Da:	0.69
IP(EA), eV:	-8.63(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[(2-methylpyrazol-3-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCOC(=O)CCN1C=CC(=N1)/C=C\2/CN(CC[C@@H]2SC(=O)C)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations