Geometry & MOs

Info

ID:	86186
PubChem CID:	49882440
Reduced:	OS2N4C20H22 (1)
Stoich.:	AB2C4D20E22 (1)
Weight, g/mol:	546.112854
ΔH_f, kcal/mol:	42.74
Dipole, Da:	7.62
IP(EA), eV:	-8.66(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-benzoyl-4-chlorophenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)C(C)SC2=NN=C(N2C)CSC3=CC=CC=C3

DOS

IR

Vibrations