Geometry & MOs

Info

ID:

419193

PubChem CID:

135107694

Reduced:

SN8O8C39H52 (1)

Stoich.:

AB8C8D39E52 (1)

Weight, g/mol:

321.121237

ΔHf, kcal/mol:

-252.97

Dipole, Da:

6.13

IP(EA), eV:

 -8.69(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,5R)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CN(CC(=O)N1)C(=O)CCC2=NC(=NO2)C3=CC=CC=C3OC)CC4=CC=CC=C4)C)CCSC)C(C)C

DOS

IR

Vibrations