Geometry & MOs

Info

ID:	229270
PubChem CID:	87567299
Reduced:	BrN2O3C17H23 (1)
Stoich.:	AB2C3D17E23 (1)
Weight, g/mol:	594.266462
ΔH_f, kcal/mol:	-142.27
Dipole, Da:	3.06
IP(EA), eV:	-9.36(-2.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]butanoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCCC(C1)C(=O)N(C2=CC=CC=C2)Br

DOS

IR

Vibrations