Geometry & MOs

Info

ID:

340629

PubChem CID:

127262640

Reduced:

AuBrPH16C18 (1)

Stoich.:

ABCD16E18 (1)

Weight, g/mol:

530.256292

ΔHf, kcal/mol:

108.28

Dipole, Da:

10.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.003860

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[PH+](C2=CC=CC=C2)C3=CC=CC=C3.Br[Au]

DOS

IR

Vibrations