Geometry & MOs

Info

ID:	286172
PubChem CID:	104158273
Reduced:	ClNO2C17H24 (1)
Stoich.:	ABC2D17E24 (1)
Weight, g/mol:	334.06808
ΔH_f, kcal/mol:	-101.01
Dipole, Da:	2.11
IP(EA), eV:	-8.62(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromobenzonitrile

Drug info:

PubChemData

Smile

CC1CCCC(C1)(CNCC2=CC(=CC3=C2OCC3)Cl)O

DOS

IR

Vibrations