Geometry & MOs

Info

ID:

150269

PubChem CID:

53789957

Reduced:

N3O4C32H33 (1)

Stoich.:

A3B4C32D33 (1)

Weight, g/mol:

708.142067

ΔHf, kcal/mol:

-51.71

Dipole, Da:

2.01

IP(EA), eV:

 -8.6(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(3-methyl-2-oxobenzimidazole-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(OC2=C(C=CC=C2C1=O)C=CC(=O)NCCN3CCN(CC3)C4=CC=CC=C4OC)C5=CC=CC=C5

DOS

IR

Vibrations