Geometry & MOs

Info

ID:

333981

PubChem CID:

127252533

Reduced:

ClN3O7H20C23 (1)

Stoich.:

AB3C7D20E23 (1)

Weight, g/mol:

629.167726

ΔHf, kcal/mol:

-228.74

Dipole, Da:

4.75

IP(EA), eV:

 -9.14(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,8'R)-7-chloro-4,6-dimethoxy-1',3',8'-trimethyl-5'-(4-pyrazol-1-ylphenyl)spiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C=C3C(=N2)N(C(=O)N(C3=O)C)C)C(=O)[C@]14C(=O)C5=C(O4)C(=C(C=C5OC)OC)Cl

DOS

IR

Vibrations