Geometry & MOs

Info

ID:	312999
PubChem CID:	126610673
Reduced:	SO5C11H20 (1)
Stoich.:	AB5C11D20 (1)
Weight, g/mol:	393.089561
ΔH_f, kcal/mol:	-223.14
Dipole, Da:	4.91
IP(EA), eV:	-9.8(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CCCCOCC1=C[C@@H](C[C@@H]1O)OS(=O)(=O)C

DOS

IR

Vibrations