Geometry & MOs

Info

ID:

173571

PubChem CID:

75654812

Reduced:

NO8C29H34 (1)

Stoich.:

AB8C29D34 (1)

Weight, g/mol:

506.149815

ΔHf, kcal/mol:

-219.74

Dipole, Da:

15.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.832765

Charge, e:

 -1

Chem-info

IUPAC name:

1-cyclopropyl-5-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)methylidene]-6-oxo-2-sulfanylidenepyrimidin-4-olate

Drug info:

PubChemData

Smile

CCCCOC1=C(C=C(C=C1)C2C(=C(C3=CC4=C(C=C3)OCCO4)[O-])C(=O)C(=O)N2CCCOC)OCC

DOS

IR

Vibrations