Geometry & MOs

Info

ID:	228370
PubChem CID:	87564112
Reduced:	BrNO3C24H26 (1)
Stoich.:	ABC3D24E26 (1)
Weight, g/mol:	360.129692
ΔH_f, kcal/mol:	-41.69
Dipole, Da:	5.1
IP(EA), eV:	-9.5(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[ethoxycarbonyl-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]amino] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC1(CO1)CC2(CCN(C(=O)O2)[C@@H](C3CC3)C4=CC=C(C=C4)Br)C5=CC=CC=C5

DOS

IR

Vibrations