Geometry & MOs

Info

ID:	86432
PubChem CID:	49885468
Reduced:	SN3O3C23H23 (1)
Stoich.:	AB3C3D23E23 (1)
Weight, g/mol:	446.141262
ΔH_f, kcal/mol:	-5.35
Dipole, Da:	2.82
IP(EA), eV:	-8.78(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC(=O)C4=CC=C(C=C4)C

DOS

IR

Vibrations