Geometry & MOs

Info

ID:	342609
PubChem CID:	127265769
Reduced:	BrN2O2C19H25 (1)
Stoich.:	AB2C2D19E25 (1)
Weight, g/mol:	302.199428
ΔH_f, kcal/mol:	-56.73
Dipole, Da:	3.58
IP(EA), eV:	-9.48(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC(C)(C1=CC=C(C=C1)Br)C(=O)N2CCCN(CC2)C(=O)C3CC3

DOS

IR

Vibrations