Geometry & MOs

Info

ID:

180021

PubChem CID:

76567607

Reduced:

O4N7C28H32 (1)

Stoich.:

A4B7C28D32 (1)

Weight, g/mol:

540.235927

ΔHf, kcal/mol:

-37.75

Dipole, Da:

6.11

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.949865

Charge, e:

 1

Chem-info

IUPAC name:

methyl 2-[8-(3-aminopiperidin-1-ium-1-ylidene)-7-but-2-ynyl-1-[(4-cyanonaphthalen-1-yl)methyl]-2,6-dioxo-5H-purin-3-yl]acetate

Drug info:

PubChemData

Smile

CCOC(=O)CN1C2=NC(=[N+]3CCCC(C3)N)N(C2C(=O)N(C1=O)CC4=CC5=C(C=C4)N=CC=C5)CC#CC

DOS

IR

Vibrations