Geometry & MOs

Info

ID:

84165

PubChem CID:

49864708

Reduced:

FPSN6O12C33H38 (1)

Stoich.:

ABCD6E12F33G38 (1)

Weight, g/mol:

772.21742

ΔHf, kcal/mol:

-486.66

Dipole, Da:

14.26

IP(EA), eV:

 -9.41(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl] butanedioate

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC(=N3)C(=O)N)COP(=O)(O)OCCN(C4=C(C=C5C(=C4)OC(=C5C(=O)NC)C6=CC=C(C=C6)F)C7CC7)S(=O)(=O)C)C

DOS

IR

Vibrations