Geometry & MOs

Info

ID:	66464
PubChem CID:	46504622
Reduced:	O3N4C28H34 (1)
Stoich.:	A3B4C28D34 (1)
Weight, g/mol:	498.19032
ΔH_f, kcal/mol:	-79.93
Dipole, Da:	9.58
IP(EA), eV:	-8.52(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-yl)-2-[[4-(diethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

CCN(CC)C1=CC=C(C=C1)C(=O)NN2C=C(C3=CC=CC=C3C2=O)C(=O)NC4CCCCCC4

DOS

IR

Vibrations