Geometry & MOs

Info

ID:

88610

PubChem CID:

49955721

Reduced:

ClN3O3C21H23 (1)

Stoich.:

AB3C3D21E23 (1)

Weight, g/mol:

260.105346

ΔHf, kcal/mol:

-15.27

Dipole, Da:

2.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.925705

Charge, e:

 -1

Chem-info

IUPAC name:

ethyl 5-(diethylaminomethyl)furan-3-carboxylate;chloride

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCNCC2=CC(=CC=C2)OC3=NC=CC=N3)OC.[Cl-]

DOS

IR

Vibrations