Geometry & MOs

Info

ID:

221825

PubChem CID:

85286181

Reduced:

N2O2H33C34 (1)

Stoich.:

A2B2C33D34 (1)

Weight, g/mol:

628.187937

ΔHf, kcal/mol:

64.54

Dipole, Da:

4.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756877

Charge, e:

 0

Chem-info

IUPAC name:

benzhydryl 3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5lambda4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

Drug info:

PubChemData

Smile

C1C[N+]2(CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75)CC8=CC=C(C=C8)C9=CC=CC=C9

DOS

IR

Vibrations