Geometry & MOs

Info

ID:

416792

PubChem CID:

135090430

Reduced:

ON4C22H22 (1)

Stoich.:

AB4C22D22 (1)

Weight, g/mol:

692.364596

ΔHf, kcal/mol:

105.2

Dipole, Da:

3.62

IP(EA), eV:

 -9.27(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4,6-dimethylpyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CN(CC1=CC(=NO1)C2=CC=CC=C2)CC3=CN=CN3CC4=CC=CC=C4

DOS

IR

Vibrations