Geometry & MOs

Info

ID:

189625

PubChem CID:

77882596

Reduced:

O7C22H32 (1)

Stoich.:

A7B22C32 (1)

Weight, g/mol:

559.08071

ΔHf, kcal/mol:

-307.0

Dipole, Da:

6.03

IP(EA), eV:

 -10.58(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCC(C=CC1C(C(=O)C2C1OC(=O)O2)CCCCC=CC(=O)OC)O

DOS

IR

Vibrations