Geometry & MOs

Info

ID:	251285
PubChem CID:	103102767
Reduced:	N4O5C10H12 (1)
Stoich.:	A4B5C10D12 (1)
Weight, g/mol:	273.111341
ΔH_f, kcal/mol:	-95.37
Dipole, Da:	6.12
IP(EA), eV:	-9.7(-2.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2-amino-2-oxoethyl)-ethylamino]isoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

CCN(CC(=O)N)C1=C(C=CC(=N1)C(=O)O)[N+](=O)[O-]

DOS

IR

Vibrations