Geometry & MOs

Info

ID:

420321

PubChem CID:

135112480

Reduced:

O2N5C16H19 (1)

Stoich.:

A2B5C16D19 (1)

Weight, g/mol:

716.353363

ΔHf, kcal/mol:

-5.02

Dipole, Da:

6.42

IP(EA), eV:

 -9.45(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-7-methyl-1-benzofuran-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H]2CN(C[C@@H]2O)C(=O)C3=CC(=CN3C)C#N

DOS

IR

Vibrations