Geometry & MOs

Info

ID:

221247

PubChem CID:

85261656

Reduced:

O5C36H38 (1)

Stoich.:

A5B36C38 (1)

Weight, g/mol:

552.098267

ΔHf, kcal/mol:

-74.85

Dipole, Da:

4.22

IP(EA), eV:

 -8.68(0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[[2-[(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=C)OC(COCC2=CC=CC=C2)C(C(C=C)OCC3=CC=CC=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations