Geometry & MOs

Info

ID:

176748

PubChem CID:

76092555

Reduced:

O2N4C15H20 (1)

Stoich.:

A2B4C15D20 (1)

Weight, g/mol:

685.114849

ΔHf, kcal/mol:

-34.24

Dipole, Da:

4.77

IP(EA), eV:

 -9.32(0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[[2-[(6,7-dihydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-(5-methyl-1,3,4-oxadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(CNC(CC2=CN=CN2)C(=O)O)N

DOS

IR

Vibrations