Geometry & MOs

Info

ID:	86238
PubChem CID:	49883321
Reduced:	S3N4O5C28H28 (1)
Stoich.:	A3B4C5D28E28 (1)
Weight, g/mol:	332.094312
ΔH_f, kcal/mol:	-111.07
Dipole, Da:	4.84
IP(EA), eV:	-8.58(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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)S(=O)(=O)CC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C5=C(S4)CCCC5)C(=O)OC

DOS

IR

Vibrations