Geometry & MOs

Info

ID:

307204

PubChem CID:

125275815

Reduced:

NO12C51H57 (1)

Stoich.:

AB12C51D57 (1)

Weight, g/mol:

442.109962

ΔHf, kcal/mol:

-364.75

Dipole, Da:

3.8

IP(EA), eV:

 -8.82(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aS,5R,8S)-5-quinolin-4-yl-8-thiophen-2-yl-4a,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione

Drug info:

PubChemData

Smile

C[C@H]1/C=C\C=C(/C(=O)NC2=C(C(=O)C3=C4C(=C(C(=C3C2=O)OC(=O)C5=CC=C(C=C5)C)C)O[C@@](C4=O)(O/C=C\[C@H]([C@@H]([C@@H]([C@H]([C@H]([C@H]([C@H]1O)C)O)C)O)C)OC)C)CC6=CC=C(C=C6)C)\C

DOS

IR

Vibrations