Geometry & MOs

Info

ID:

173572

PubChem CID:

75654862

Reduced:

SN5O5H24C25 (1)

Stoich.:

AB5C5D24E25 (1)

Weight, g/mol:

522.181115

ΔHf, kcal/mol:

-70.84

Dipole, Da:

22.01

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.060798

Charge, e:

 -1

Chem-info

IUPAC name:

1-butyl-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

CN1C(=O)C2(CC3=C(C=CC(=C3)C=C4C(=NC(=S)N(C4=O)C5CC5)[O-])N6C2CCC6)C(=O)N(C1=O)C

DOS

IR

Vibrations