Geometry & MOs

Info

ID:	39320
PubChem CID:	8140261
Reduced:	BrOSN4H11C17 (1)
Stoich.:	ABCD4E11F17 (1)
Weight, g/mol:	391.07391
ΔH_f, kcal/mol:	95.0
Dipole, Da:	6.08
IP(EA), eV:	-9.07(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC(=O)C4=CC(=CC=C4)Br

DOS

IR

Vibrations