Geometry & MOs

Info

ID:

334226

PubChem CID:

127252778

Reduced:

N2O4C17H22 (2)

Stoich.:

A2B4C17D22 (2)

Weight, g/mol:

355.189592

ΔHf, kcal/mol:

-217.09

Dipole, Da:

15.39

IP(EA), eV:

 -8.77(-3.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC1(O[C@@H](C[C@@H](O1)CC(=O)OC(C)(C)C)CCNC(=O)[C@@H]2CC3=C(C=CC(=C3)[N+](=O)[O-])N4[C@H]2C5CC(C4)C6=CC=CC(=O)N6C5)C

DOS

IR

Vibrations