Geometry & MOs

Info

ID:	449164
PubChem CID:	135296494
Reduced:	N3O3C14H19 (1)
Stoich.:	A3B3C14D19 (1)
Weight, g/mol:	373.163771
ΔH_f, kcal/mol:	-132.12
Dipole, Da:	3.53
IP(EA), eV:	-9.34(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-(4-methylpiperazin-1-yl)-1-oxoisoquinolin-2-yl]pentanedioic acid

Drug info:

PubChemData

Smile

C=C1CCC(C(=O)N1)N2C(=O)CC3(C2=O)CCNCC3

DOS

IR

Vibrations