Geometry & MOs

Info

ID:

416115

PubChem CID:

135089123

Reduced:

ON5C20H27 (1)

Stoich.:

AB5C20D27 (1)

Weight, g/mol:

656.346838

ΔHf, kcal/mol:

5.63

Dipole, Da:

1.89

IP(EA), eV:

 -8.38(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12R,18R)-18-benzyl-3,12-dimethyl-16-[(1-methylimidazol-2-yl)methyl]-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

CC1=C(N=C(N=C1N[C@H]2COC[C@H]2CC3=CC=NC=C3)N4CCCC4)C

DOS

IR

Vibrations