Geometry & MOs

Info

ID:

322835

PubChem CID:

126671303

Reduced:

ClS2O7N8C51H61 (1)

Stoich.:

AB2C7D8E51F61 (1)

Weight, g/mol:

414.152177

ΔHf, kcal/mol:

-196.79

Dipole, Da:

14.29

IP(EA), eV:

 -9.01(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (2S,4R)-2-[[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5=CC=C(C=C5)CC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6CN[C@@H](C)C7=CC=C(C=C7)S(=O)(=O)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations