Geometry & MOs

Info

ID:

435271

PubChem CID:

135187325

Reduced:

SO10C104H183 (2)

Stoich.:

AB10C104D183 (2)

Weight, g/mol:

372.158626

ΔHf, kcal/mol:

-1397.11

Dipole, Da:

5.17

IP(EA), eV:

 -8.19(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8aS)-5,5-dimethyl-2-(1-methylimidazol-2-yl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile

Drug info:

PubChemData

Smile

CCCCCCCCCCCCOC1=CC(=CC(=C1OCCCCCCCCCCCC)OCCCCCCCCCCCC)COC2=CC(=CC(=C2)C(=O)OCCCCCCCCCCCSSCCCCCCCCCCCOC(=O)C3=CC(=CC(=C3)OCC4=CC(=C(C(=C4)OCCCCCCCCCCCC)OCCCCCCCCCCCC)OCCCCCCCCCCCC)OCC5=CC(=C(C(=C5)OCCCCCCCCCCCC)OCCCCCCCCCCCC)OCCCCCCCCCCCC)OCC6=CC(=C(C(=C6)OCCCCCCCCCCCC)OCCCCCCCCCCCC)OCCCCCCCCCCCC

DOS

IR

Vibrations