Geometry & MOs

Info

ID:

180022

PubChem CID:

76567665

Reduced:

O4N7C29H30 (1)

Stoich.:

A4B7C29D30 (1)

Weight, g/mol:

534.257726

ΔHf, kcal/mol:

-18.49

Dipole, Da:

9.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.210714

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC#CCN1C2C(=NC1=[N+]3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=C(C5=CC=CC=C45)C#N)CC(=O)OC

DOS

IR

Vibrations