Geometry & MOs

Info

ID:	66470
PubChem CID:	46504635
Reduced:	N3O8H27C28 (1)
Stoich.:	A3B8C27D28 (1)
Weight, g/mol:	530.196548
ΔH_f, kcal/mol:	-204.15
Dipole, Da:	5.55
IP(EA), eV:	-8.52(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxoisoquinolin-2-yl]-3,5-dimethoxybenzamide

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C(=O)NN2C=C(C3=CC=CC=C3C2=O)C(=O)NC4=CC(=C(C(=C4)OC)OC)OC)OC

DOS

IR

Vibrations