Geometry & MOs

Info

ID:	395358
PubChem CID:	135025266
Reduced:	N2O3H20C21 (1)
Stoich.:	A2B3C20D21 (1)
Weight, g/mol:	198.16198
ΔH_f, kcal/mol:	-12.86
Dipole, Da:	7.37
IP(EA), eV:	-8.6(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aS)-2-(2-methylpropoxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

Drug info:

PubChemData

Smile

COC1=C(C=C\2C(=C1)CCN(/C2=C(/CC#N)\C=O)C3=CC=CC=C3)OC

DOS

IR

Vibrations