Geometry & MOs

Info

ID:	86361
PubChem CID:	49884519
Reduced:	SO3N4C25H26 (1)
Stoich.:	AB3C4D25E26 (1)
Weight, g/mol:	530.144633
ΔH_f, kcal/mol:	-9.03
Dipole, Da:	4.7
IP(EA), eV:	-8.56(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC(=O)N4CCCC5=CC=CC=C54

DOS

IR

Vibrations