Geometry & MOs

Info

ID:	421944
PubChem CID:	135116886
Reduced:	O2N5C16H19 (1)
Stoich.:	A2B5C16D19 (1)
Weight, g/mol:	277.204179
ΔH_f, kcal/mol:	-29.51
Dipole, Da:	8.65
IP(EA), eV:	-8.61(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=O)N(C(=O)N1)CCN(C)CC2=CN=C3N2C=CC=C3

DOS

IR

Vibrations