Geometry & MOs

Info

ID:

322420

PubChem CID:

126670100

Reduced:

O3N5C19H29 (1)

Stoich.:

A3B5C19D29 (1)

Weight, g/mol:

686.369287

ΔHf, kcal/mol:

-92.2

Dipole, Da:

3.02

IP(EA), eV:

 -8.24(0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-(N-methylanilino)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCCC1/C(=N/N(C)C2=CC=CC=C2)/N)NC(=O)OC

DOS

IR

Vibrations