Geometry & MOs

Info

ID:

317891

PubChem CID:

126647218

Reduced:

Cl2O6N8C53H54 (1)

Stoich.:

A2B6C8D53E54 (1)

Weight, g/mol:

533.263819

ΔHf, kcal/mol:

-106.39

Dipole, Da:

6.19

IP(EA), eV:

 -8.93(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-nitrophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC(=C(C=C3)C#CC#CC4=CN=C(N4)[C@@H]5CCCN5C(=O)[C@@H](C6=CC=CC=C6)NC(=O)OC)C7=CC=C(C=C7)C8=CC=CC=C8)NC(=O)OC.Cl.Cl

DOS

IR

Vibrations