Geometry & MOs

Info

ID:	228926
PubChem CID:	87566259
Reduced:	FOSCl2N4C26H29 (1)
Stoich.:	ABCD2E4F26G29 (1)
Weight, g/mol:	462.188961
ΔH_f, kcal/mol:	-24.16
Dipole, Da:	2.69
IP(EA), eV:	-8.71(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C4=NN(C=C4)CC5=CC=CC=N5)/C3)S.Cl.Cl

DOS

IR

Vibrations