Geometry & MOs

Info

ID:

163551

PubChem CID:

58034210

Reduced:

ClN3O4H26C31 (1)

Stoich.:

AB3C4D26E31 (1)

Weight, g/mol:

505.069507

ΔHf, kcal/mol:

-37.15

Dipole, Da:

7.35

IP(EA), eV:

 -9.0(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,3R,5R,6S)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-methyl-6-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]bicyclo[3.1.0]hexane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)N(C1=CC=CC=C1)C2=CC(=CC(=C2)C(=O)O)C(=O)C3=NC=C(C=C3)N(CC4CC4)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations