Geometry & MOs

Info

ID:

84878

PubChem CID:

49870544

Reduced:

Cl2O2N6H30C31 (1)

Stoich.:

A2B2C6D30E31 (1)

Weight, g/mol:

787.289857

ΔHf, kcal/mol:

64.17

Dipole, Da:

3.64

IP(EA), eV:

 -8.79(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2R)-3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

Drug info:

PubChemData

Smile

C=C1[C@H](C[C@@H]([C@H]1COCC2=CC=CC=C2)OCC3=CC=CC=C3)NC4=C(C(=NC(=N4)N)Cl)N=NC5=CC=C(C=C5)Cl

DOS

IR

Vibrations