Geometry & MOs

Info

ID:	241126
PubChem CID:	96021381
Reduced:	N3C14H15 (1)
Stoich.:	A3B14C15 (1)
Weight, g/mol:	217.146664
ΔH_f, kcal/mol:	59.86
Dipole, Da:	1.49
IP(EA), eV:	-9.23(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1R)-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-2-one

Drug info:

PubChemData

Smile

CC1=C2[C@H](NCCC2=CC=C1)C3=NC=CN=C3

DOS

IR

Vibrations