Geometry & MOs

Info

ID:

315845

PubChem CID:

126629039

Reduced:

ON3H31C50 (1)

Stoich.:

AB3C31D50 (1)

Weight, g/mol:

696.384663

ΔHf, kcal/mol:

216.03

Dipole, Da:

2.83

IP(EA), eV:

 -8.22(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=CC=CC=C43)C5=CC6=C(C=C5)OC7=C6C=CC=C7C8=CC9=C(C=C8)N=C(N=C9C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations