Geometry & MOs

Info

ID:

334573

PubChem CID:

127253248

Reduced:

ClN4O8H27C32 (1)

Stoich.:

AB4C8D27E32 (1)

Weight, g/mol:

438.263091

ΔHf, kcal/mol:

-247.26

Dipole, Da:

5.05

IP(EA), eV:

 -8.94(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC5=CC=CC=C5NC4=O)C(=O)[C@]16C(=O)C7=C(O6)C(=C(C=C7OC)OC)Cl

DOS

IR

Vibrations