Geometry & MOs

Info

ID:	418635
PubChem CID:	135106479
Reduced:	O2N5C19H31 (1)
Stoich.:	A2B5C19D31 (1)
Weight, g/mol:	305.162708
ΔH_f, kcal/mol:	-66.12
Dipole, Da:	3.27
IP(EA), eV:	-8.65(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexyl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)N2CCOCC2)N3CC[C@]4(CCCN([C@@H]4C3)C)CO

DOS

IR

Vibrations