Geometry & MOs

Info

ID:

398256

PubChem CID:

135032513

Reduced:

O3H16C17 (1)

Stoich.:

A3B16C17 (1)

Weight, g/mol:

545.128484

ΔHf, kcal/mol:

-82.43

Dipole, Da:

4.32

IP(EA), eV:

 -9.52(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

(2R,4R,5R,10R,11R,13R,20R)-11-hydroxy-4-(hydroxymethyl)-20-methyl-7-oxido-7-oxo-3,6,8,26-tetraoxa-1,14,16,22-tetraza-7lambda5-phosphapentacyclo[18.3.1.12,5.110,13.114,18]heptacos-18(25)-ene-15,17,21,23-tetrone

Drug info:

PubChemData

Smile

CC1=CC2=C(CC(OC2=O)C3=CC=CC=C3OC)C=C1

DOS

IR

Vibrations