Geometry & MOs

Info

ID:

419692

PubChem CID:

135108707

Reduced:

ON3C9H12 (2)

Stoich.:

AB3C9D12 (2)

Weight, g/mol:

686.265332

ΔHf, kcal/mol:

-11.07

Dipole, Da:

8.78

IP(EA), eV:

 -9.06(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(4-chlorophenyl)sulfanylacetamide

Drug info:

PubChemData

Smile

CCN1C2=C(CN(CC2)C3=NC(=CN=C3)C(=O)N4CCCC4)C(=N1)CO

DOS

IR

Vibrations