Geometry & MOs

Info

ID:	85936
PubChem CID:	49880339
Reduced:	ClN2O4C17H18 (1)
Stoich.:	AB2C4D17E18 (1)
Weight, g/mol:	221.048653
ΔH_f, kcal/mol:	-91.28
Dipole, Da:	3.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.858332
Charge, e:	-2

Chem-info

IUPAC name:

2-N-(2-aminoethyl)benzene-1,2-diamine;dichloride

Drug info:

PubChemData

Smile

C1C2=C(C(=CC(=C2)N)CC3=CC(=CC4=C3OCOC4)N)OCO1.[Cl-]

DOS

IR

Vibrations