Geometry & MOs

Info

ID:	39319
PubChem CID:	8140253
Reduced:	SO2N4H12C13 (1)
Stoich.:	AB2C4D12E13 (1)
Weight, g/mol:	397.98369
ΔH_f, kcal/mol:	8.18
Dipole, Da:	2.63
IP(EA), eV:	-8.94(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-bromophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

Drug info:

PubChemData

Smile

C[C@@H](C(=O)OC)SC1=NC2=C(C3=CC=CC=C3N2)N=N1

DOS

IR

Vibrations