Geometry & MOs

Info

ID:

299585

PubChem CID:

117688045

Reduced:

SN6O6C19H29 (1)

Stoich.:

AB6C6D19E29 (1)

Weight, g/mol:

842.375161

ΔHf, kcal/mol:

-93.79

Dipole, Da:

3.49

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.812786

Charge, e:

 0

Chem-info

IUPAC name:

[(1R)-2-[(3S,5R)-3-[5-[3-[2-[3-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

Drug info:

PubChemData

Smile

CC(C)CCN([C@@H]1CN(C[C@H]1CCCN=[N+]=N)C(=O)O)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations