Geometry & MOs

Info

ID:

52702

PubChem CID:

12015720

Reduced:

NO34C62H111 (1)

Stoich.:

AB34C62D111 (1)

Weight, g/mol:

505.217263

ΔHf, kcal/mol:

-1408.28

Dipole, Da:

15.49

IP(EA), eV:

 -8.9(0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-3-[[2-[(5R)-3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Drug info:

PubChemData

Smile

COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OC)OC)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OC)OC)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OC)OC)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7OC)OC)O[C@@H]8[C@H]([C@@H]([C@H](O[C@@H]8O2)CN)OC)OC)COC)COC)COC)COC)COC)OC)OC

DOS

IR

Vibrations