Geometry & MOs

Info

ID:	66459
PubChem CID:	46504614
Reduced:	N4O5H28C29 (1)
Stoich.:	A4B5C28D29 (1)
Weight, g/mol:	523.25834
ΔH_f, kcal/mol:	-101.89
Dipole, Da:	7.66
IP(EA), eV:	-8.27(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(diethylamino)-N-[1-oxo-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-2-yl]benzamide

Drug info:

PubChemData

Smile

CCN(CC)C1=CC=C(C=C1)C(=O)NN2C=C(C3=CC=CC=C3C2=O)C(=O)NC4=CC5=C(C=C4)OCCO5

DOS

IR

Vibrations