Geometry & MOs

Info

ID:

178970

PubChem CID:

76411507

Reduced:

O6N9C40H41 (1)

Stoich.:

A6B9C40D41 (1)

Weight, g/mol:

753.134539

ΔHf, kcal/mol:

-31.44

Dipole, Da:

3.21

IP(EA), eV:

 -8.59(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[5-(hydroxycarbamoyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[6-(4-methylphenyl)-2-oxopiperidine-3-carbonyl]amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=NOC(=N1)C2C(C(C(O2)N3C=NC4=C(N=C(N=C43)NC5CCN(C5)CC6=CC=CC=C6)NCC(C7=CC=CC=C7)C8=CC=CC=C8)OC=O)OC=O

DOS

IR

Vibrations