Geometry & MOs

Info

ID:

436194

PubChem CID:

135194461

Reduced:

NO2C32H40 (2)

Stoich.:

AB2C32D40 (2)

Weight, g/mol:

316.178693

ΔHf, kcal/mol:

-70.74

Dipole, Da:

5.6

IP(EA), eV:

 -7.71(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CCC1(COC1)COCCCCCCCCC2=CC=C(C=C2)N(C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)N(C6=CC=CC=C6)C7=CC=C(C=C7)CCCCCCCCOCC8(COC8)CC

DOS

IR

Vibrations