Geometry & MOs

Info

ID:

433224

PubChem CID:

135173361

Reduced:

O3N4H16C17 (1)

Stoich.:

A3B4C16D17 (1)

Weight, g/mol:

484.197137

ΔHf, kcal/mol:

-13.22

Dipole, Da:

4.27

IP(EA), eV:

 -9.05(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8aR)-7-[5-(8,11-dioxa-1,14,19-triazatetracyclo[11.7.0.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-18-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

Drug info:

PubChemData

Smile

COC1=NC2=C(N=C[C@@H]3CC4=CC=CC=C4CN3C2=O)N=C1OC

DOS

IR

Vibrations