Geometry & MOs

Info

ID:

326030

PubChem CID:

126686127

Reduced:

N4O5C20H22 (1)

Stoich.:

A4B5C20D22 (1)

Weight, g/mol:

461.171749

ΔHf, kcal/mol:

-151.19

Dipole, Da:

9.83

IP(EA), eV:

 -8.22(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride

Drug info:

PubChemData

Smile

CCNCC1=CC2=CC3=C(C=C2N1C)NCCC4=C3NC(=O)C(=C4O)OC(=O)O

DOS

IR

Vibrations