Geometry & MOs

Info

ID:

316112

PubChem CID:

126630092

Reduced:

F2Cl3N5O6C37H48 (1)

Stoich.:

A2B3C5D6E37F48 (1)

Weight, g/mol:

696.384663

ΔHf, kcal/mol:

-373.01

Dipole, Da:

5.23

IP(EA), eV:

 -9.17(-0.81)

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-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C=CC(=C2)/C=C/C3(CCC(CC3)(F)F)CN[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N4CCC[C@H](N4)C(=O)OCC(Cl)(Cl)Cl)C=C1)OC(=O)C

DOS

IR

Vibrations