Geometry & MOs

Info

ID:	250812
PubChem CID:	103099251
Reduced:	BrO2C7H7N8 (1)
Stoich.:	AB2C7D7E8 (1)
Weight, g/mol:	357.93714
ΔH_f, kcal/mol:	110.22
Dipole, Da:	8.59
IP(EA), eV:	-9.67(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-6-methylsulfanylbenzoic acid

Drug info:

PubChemData

Smile

C1=C(N=CC(=N1)NN)CN2C(=NC(=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations