Geometry & MOs

Info

ID:

162954

PubChem CID:

57581009

Reduced:

SN2O8H23C25 (1)

Stoich.:

AB2C8D23E25 (1)

Weight, g/mol:

403.07831

ΔHf, kcal/mol:

-128.69

Dipole, Da:

4.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.099099

Charge, e:

 0

Chem-info

IUPAC name:

12-bromo-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

Drug info:

PubChemData

Smile

COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OS(=O)(=O)C6=CC=CC(=C6)N(O)[O-]

DOS

IR

Vibrations