Geometry & MOs

Info

ID:	135533
PubChem CID:	51888428
Reduced:	O2N4H9C12 (1)
Stoich.:	A2B4C9D12 (1)
Weight, g/mol:	212.225249
ΔH_f, kcal/mol:	76.92
Dipole, Da:	18.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.828229
Charge, e:	2

Chem-info

IUPAC name:

2-(azepan-1-ium-1-yl)ethyl-cyclopentylazanium

Drug info:

PubChemData

Smile

CN1C=C(C=N1)C2=NC3=C(N2)C=C(C=C3)C(=O)[O-]

DOS

IR

Vibrations