Geometry & MOs

Info

ID:

11849

PubChem CID:

121987

Reduced:

S2N6O9C35H38 (1)

Stoich.:

A2B6C9D35E38 (1)

Weight, g/mol:

750.214169

ΔHf, kcal/mol:

-247.56

Dipole, Da:

4.0

IP(EA), eV:

 -9.74(-0.75)

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;(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C

DOS

IR

Vibrations