Geometry & MOs

Info

ID:	243876
PubChem CID:	99300558
Reduced:	BrNSO3C18H20 (1)
Stoich.:	ABCD3E18F20 (1)
Weight, g/mol:	431.10704
ΔH_f, kcal/mol:	-77.03
Dipole, Da:	3.78
IP(EA), eV:	-8.34(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[2-(4-methoxyphenoxy)ethylsulfanyl]acetamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OCCSCCC(=O)NC2=CC=C(C=C2)Br

DOS

IR

Vibrations