Geometry & MOs

Info

ID:	311911
PubChem CID:	126599387
Reduced:	Cl2N4O6C17H20 (1)
Stoich.:	A2B4C6D17E20 (1)
Weight, g/mol:	195.1987
ΔH_f, kcal/mol:	-204.7
Dipole, Da:	5.2
IP(EA), eV:	-9.85(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

Drug info:

PubChemData

Smile

CCOC(=O)COC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=NC4=C3N=C(N=C4Cl)Cl)OC(O2)(C)C

DOS

IR

Vibrations