Geometry & MOs

Info

ID:

173749

PubChem CID:

75678748

Reduced:

N3O5H16C18 (1)

Stoich.:

A3B5C16D18 (1)

Weight, g/mol:

355.116821

ΔHf, kcal/mol:

-67.54

Dipole, Da:

6.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.786785

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-(3,5-dioxo-2,3a,4,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl)phenoxy]acetic acid

Drug info:

PubChemData

Smile

C1CC2=C(C(C3C(=N2)NNC3=O)C4=CC=C(C=C4)OCC(=O)[O-])C(=O)C1

DOS

IR

Vibrations