Geometry & MOs

Info

ID:

9885

PubChem CID:

94447

Reduced:

SN4O4C24H29 (2)

Stoich.:

AB4C4D24E29 (2)

Weight, g/mol:

938.381903

ΔHf, kcal/mol:

-218.09

Dipole, Da:

7.03

IP(EA), eV:

 -8.67(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine

Drug info:

PubChemData

Smile

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

DOS

IR

Vibrations