Geometry & MOs

Info

ID:	421259
PubChem CID:	135115658
Reduced:	O3N6C20H28 (1)
Stoich.:	A3B6C20D28 (1)
Weight, g/mol:	290.210661
ΔH_f, kcal/mol:	-65.56
Dipole, Da:	3.37
IP(EA), eV:	-9.1(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-[6-(dimethylamino)pyrazin-2-yl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCNCC2=CN(CCCOC3=C(C=CC(=C3)C)C(=O)N1)N=N2

DOS

IR

Vibrations