Geometry & MOs

Info

ID:	250696
PubChem CID:	103098407
Reduced:	BrO3N5C9H16 (1)
Stoich.:	AB3C5D9E16 (1)
Weight, g/mol:	366.94716
ΔH_f, kcal/mol:	-15.25
Dipole, Da:	10.44
IP(EA), eV:	-9.62(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-chloroquinoline

Drug info:

PubChemData

Smile

CC(C)(C)NCC(CN1C(=NC(=N1)[N+](=O)[O-])Br)O

DOS

IR

Vibrations