Geometry & MOs

Info

ID:	299572
PubChem CID:	117687901
Reduced:	Cl2N4O4F6C39H50 (1)
Stoich.:	A2B4C4D6E39F50 (1)
Weight, g/mol:	208.182715
ΔH_f, kcal/mol:	-524.67
Dipole, Da:	7.63
IP(EA), eV:	-8.83(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,3-diethyl-5,7-dimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran

Drug info:

PubChemData

Smile

CC1(C[C@@H](C2=C(C1)N=C(C(=C2C3CCC(CC3)(F)F)C(C4=CC=C(C=C4)C(F)(F)F)F)C5CCN(CC5)C6=NC=C(C=N6)OCC(C)(CO)CO)O)C.Cl.Cl

DOS

IR

Vibrations