Geometry & MOs

Info

ID:	41723
PubChem CID:	8146966
Reduced:	BrSO2N3H14C17 (1)
Stoich.:	ABC2D3E14F17 (1)
Weight, g/mol:	400.10054
ΔH_f, kcal/mol:	36.69
Dipole, Da:	7.86
IP(EA), eV:	-8.98(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-3-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-6-methyl-1,2,4-triazin-5-one

Drug info:

PubChemData

Smile

CN(CC1=CC=C(S1)Br)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations