Geometry & MOs

Info

ID:	374213
PubChem CID:	131325518
Reduced:	INSH4O4C9 (1)
Stoich.:	ABCD4E4F9 (1)
Weight, g/mol:	297.95239
ΔH_f, kcal/mol:	-24.05
Dipole, Da:	6.47
IP(EA), eV:	-9.72(-2.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(5-amino-2-bromophenyl)-3-sulfanylidene-6H-1,2,4-triazin-5-one

Drug info:

PubChemData

Smile

C1=C(C=C2C(=C1C(=O)O)C(=CS2)I)[N+](=O)[O-]

DOS

IR

Vibrations