Geometry & MOs

Info

ID:

317875

PubChem CID:

126646733

Reduced:

ClNO7H15C19 (1)

Stoich.:

ABC7D15E19 (1)

Weight, g/mol:

728.344609

ΔHf, kcal/mol:

-86.12

Dipole, Da:

6.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.844538

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C1[C@@H]([C@@H]2[C@@H](O1)[C@H](CO2)OC3=C(C=C(C=C3)[N+](=O)[O-])Cl)C4=CC=CC=C4C(=O)[O-]

DOS

IR

Vibrations