Geometry & MOs

Info

ID:

417088

PubChem CID:

135091296

Reduced:

O7N9C38H45 (1)

Stoich.:

A7B9C38D45 (1)

Weight, g/mol:

296.188863

ΔHf, kcal/mol:

-69.86

Dipole, Da:

5.25

IP(EA), eV:

 -8.54(-2.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-ethyl-2-isoquinolin-1-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](COC2=CC=C(C[C@@H](C(=O)N1)NC(=O)C3=CC=C(C=C3)N4C=NN=N4)C=C2)CC5=CC=CC=C5)C(C)C)[C@@H](C)O

DOS

IR

Vibrations