Geometry & MOs

Info

ID:	229252
PubChem CID:	87567272
Reduced:	FSO3N5C28H30 (1)
Stoich.:	ABC3D5E28F30 (1)
Weight, g/mol:	579.255563
ΔH_f, kcal/mol:	-14.66
Dipole, Da:	4.62
IP(EA), eV:	-9.09(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate

Drug info:

PubChemData

Smile

CC(=O)SC\1CCN(C/C1=C\C2=NN(N=N2)CC3=CC=C(C=C3)OC)C(C4=CC=CC=C4F)C(=O)C5CC5

DOS

IR

Vibrations