Geometry & MOs

Info

ID:

296866

PubChem CID:

117597989

Reduced:

O17H40C45 (1)

Stoich.:

A17B40C45 (1)

Weight, g/mol:

774.211086

ΔHf, kcal/mol:

-587.87

Dipole, Da:

7.91

IP(EA), eV:

 -8.36(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yl benzoate;hydrochloride

Drug info:

PubChemData

Smile

CC1(C=CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O)C.C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

DOS

IR

Vibrations