Geometry & MOs

Info

ID:

334926

PubChem CID:

127253732

Reduced:

ClN3O7H22C26 (1)

Stoich.:

AB3C7D22E26 (1)

Weight, g/mol:

438.142701

ΔHf, kcal/mol:

-173.01

Dipole, Da:

3.53

IP(EA), eV:

 -9.02(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-(1,3-benzodioxol-5-yl)-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)NC4=CC=C(C=C4)N5C=C(C=N5)C(=O)O

DOS

IR

Vibrations