Geometry & MOs

Info

ID:	86453
PubChem CID:	49885726
Reduced:	ClSO3N4H23C26 (1)
Stoich.:	ABC3D4E23F26 (1)
Weight, g/mol:	482.141262
ΔH_f, kcal/mol:	-9.78
Dipole, Da:	5.76
IP(EA), eV:	-8.89(-1.04)
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-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=C(C(=CC=C5)Cl)C

DOS

IR

Vibrations