Geometry & MOs

Info

ID:	86181
PubChem CID:	49882413
Reduced:	OSN2C10H11 (2)
Stoich.:	ABC2D10E11 (2)
Weight, g/mol:	545.140276
ΔH_f, kcal/mol:	9.12
Dipole, Da:	4.49
IP(EA), eV:	-8.41(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2C)CSC3=CC=CC=C3

DOS

IR

Vibrations