Geometry & MOs

Info

ID:	67336
PubChem CID:	46506299
Reduced:	O3N4C26H32 (1)
Stoich.:	A3B4C26D32 (1)
Weight, g/mol:	413.24269
ΔH_f, kcal/mol:	-98.16
Dipole, Da:	2.82
IP(EA), eV:	-8.09(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

Drug info:

PubChemData

Smile

CCN(CCCNC(=O)CCNC(=O)CN1C=CC2=CC=CC=C2C1=O)C3=CC=CC(=C3)C

DOS

IR

Vibrations