Geometry & MOs

Info

ID:

169444

PubChem CID:

75105083

Reduced:

ClO3N5C22H32 (1)

Stoich.:

AB3C5D22E32 (1)

Weight, g/mol:

542.207817

ΔHf, kcal/mol:

-151.3

Dipole, Da:

7.76

IP(EA), eV:

 -9.51(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-(benzylsulfonylamino)-N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;hydrochloride

Drug info:

PubChemData

Smile

C1CC(C(N(C1)C(=N)N)O)NC(=O)C2CCC3N2C(=O)C(CC3)CC4=CC=CC=C4.Cl

DOS

IR

Vibrations