Geometry & MOs

Info

ID:

174714

PubChem CID:

75806489

Reduced:

F3O4N6H14C18 (1)

Stoich.:

A3B4C6D14E18 (1)

Weight, g/mol:

324.123583

ΔHf, kcal/mol:

-169.85

Dipole, Da:

6.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.779624

Charge, e:

 -1

Chem-info

IUPAC name:

2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)NC2(C3=C(NC2=O)N(C(=O)N=C3[O-])CC4=CC=CO4)C(F)(F)F)C

DOS

IR

Vibrations