Geometry & MOs

Info

ID:

388920

PubChem CID:

134990610

Reduced:

PS2N5O8H46C51 (1)

Stoich.:

AB2C5D8E46F51 (1)

Weight, g/mol:

703.177055

ΔHf, kcal/mol:

-109.68

Dipole, Da:

10.37

IP(EA), eV:

 -8.1(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzhydryl (6R,7R)-3-ethenyl-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)CO/N=C(/C1=CSC(=N1)NC=O)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C=P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C(=O)OC(C7=CC=CC=C7)C8=CC=CC=C8

DOS

IR

Vibrations