Geometry & MOs

Info

ID:

214492

PubChem CID:

85083120

Reduced:

BrSO3H21C30 (1)

Stoich.:

ABC3D21E30 (1)

Weight, g/mol:

541.151886

ΔHf, kcal/mol:

-3.79

Dipole, Da:

3.09

IP(EA), eV:

 -8.58(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzhydryl 7-formamido-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

C1C=CC2=C1C(=C3C4=CC=CC=C4SC3=C2Br)C5=CC=C(C=C5)OC(CC6=CC=CC=C6)C(=O)O

DOS

IR

Vibrations