Geometry & MOs

Info

ID:

82561

PubChem CID:

49856180

Reduced:

F6O7H24C32 (1)

Stoich.:

A6B7C24D32 (1)

Weight, g/mol:

426.142701

ΔHf, kcal/mol:

-536.38

Dipole, Da:

3.93

IP(EA), eV:

 -9.57(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-2-methyl-1-oxoisoquinoline-4-carboxylate

Drug info:

PubChemData

Smile

CCC1=CC(=O)C2=C(O1)C3=C(C=C2)OC([C@@H]([C@@H]3OC(=O)C4=CC(=CC=C4)C(F)(F)F)OC(=O)C5=CC(=CC=C5)C(F)(F)F)(C)C

DOS

IR

Vibrations