Geometry & MOs

Info

ID:	66465
PubChem CID:	46504624
Reduced:	N4O5H26C28 (1)
Stoich.:	A4B5C26D28 (1)
Weight, g/mol:	581.263819
ΔH_f, kcal/mol:	-93.24
Dipole, Da:	9.93
IP(EA), eV:	-8.28(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-2-yl]-4-(diethylamino)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)OCO5

DOS

IR

Vibrations