Geometry & MOs

Info

ID:	86373
PubChem CID:	49884725
Reduced:	SN3O3C22H25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	420.125612
ΔH_f, kcal/mol:	-40.26
Dipole, Da:	3.62
IP(EA), eV:	-8.76(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCCOC4=CC(=CC(=C4)C)C

DOS

IR

Vibrations