Geometry & MOs

Info

ID:	66466
PubChem CID:	46504626
Reduced:	N5O5C33H35 (1)
Stoich.:	A5B5C33D35 (1)
Weight, g/mol:	498.226705
ΔH_f, kcal/mol:	-78.86
Dipole, Da:	6.13
IP(EA), eV:	-8.38(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(diethylamino)benzoyl]amino]-N-(2-ethoxyphenyl)-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)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6

DOS

IR

Vibrations