Geometry & MOs

Info

ID:	157936
PubChem CID:	56459061
Reduced:	NOC12H13 (2)
Stoich.:	ABC12D13 (2)
Weight, g/mol:	423.232205
ΔH_f, kcal/mol:	-27.66
Dipole, Da:	2.92
IP(EA), eV:	-8.88(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

Drug info:

PubChemData

Smile

CC(C1=CC2=CC=CC=C2C=C1)NC(=O)C3=CC=CC(=C3)CN4CCOCC4

DOS

IR

Vibrations