Geometry & MOs

Info

ID:	66458
PubChem CID:	46504610
Reduced:	N4O5C29H30 (1)
Stoich.:	A4B5C29D30 (1)
Weight, g/mol:	512.20597
ΔH_f, kcal/mol:	-103.91
Dipole, Da:	7.71
IP(EA), eV:	-8.29(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(diethylamino)benzoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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)NC4=CC(=C(C=C4)OC)OC

DOS

IR

Vibrations