Geometry & MOs

Info

ID:	184558
PubChem CID:	77175149
Reduced:	O4N5C12H13 (1)
Stoich.:	A4B5C12D13 (1)
Weight, g/mol:	395.149951
ΔH_f, kcal/mol:	-71.4
Dipole, Da:	6.95
IP(EA), eV:	-9.2(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 7-(4-chlorophenoxy)-4-hydroxy-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

C1=C2N=CN=C(N2C=C1C3(C(C(C(O3)CO)O)O)C#N)N

DOS

IR

Vibrations