Geometry & MOs

Info

ID:	250802
PubChem CID:	103099174
Reduced:	BrO2N5C7H12 (1)
Stoich.:	AB2C5D7E12 (1)
Weight, g/mol:	289.01744
ΔH_f, kcal/mol:	43.5
Dipole, Da:	8.67
IP(EA), eV:	-9.53(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propyl]cyclopropanamine

Drug info:

PubChemData

Smile

CCNCCCN1C(=NC(=N1)[N+](=O)[O-])Br

DOS

IR

Vibrations