Geometry & MOs

Info

ID:

334124

PubChem CID:

127252676

Reduced:

SN5O6C38H47 (1)

Stoich.:

AB5C6D38E47 (1)

Weight, g/mol:

440.158351

ΔHf, kcal/mol:

-161.83

Dipole, Da:

8.63

IP(EA), eV:

 -8.45(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N[C@@H](CCSC)C(=O)NCCCCCC4=NC5=CC=CC=C5N4)OC)OC)OC

DOS

IR

Vibrations