Geometry & MOs

Info

ID:

334309

PubChem CID:

127252861

Reduced:

ClNO6C25H26 (1)

Stoich.:

ABC6D25E26 (1)

Weight, g/mol:

454.174001

ΔHf, kcal/mol:

-195.87

Dipole, Da:

7.2

IP(EA), eV:

 -8.8(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-(2,4-dimethoxyphenyl)-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]prop-2-enamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)N[C@H](CC4=CC=CC=C4)CO

DOS

IR

Vibrations