Geometry & MOs

Info

ID:	86033
PubChem CID:	49881152
Reduced:	ClSO3N4C22H23 (1)
Stoich.:	ABC3D4E22F23 (1)
Weight, g/mol:	571.155926
ΔH_f, kcal/mol:	-48.85
Dipole, Da:	3.44
IP(EA), eV:	-8.79(-0.8)
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-(4-morpholin-4-ylsulfonylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C(C)SC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C)Cl

DOS

IR

Vibrations