Geometry & MOs

Info

ID:

380845

PubChem CID:

134971415

Reduced:

BrON2C20H21 (1)

Stoich.:

ABC2D20E21 (1)

Weight, g/mol:

616.276097

ΔHf, kcal/mol:

10.54

Dipole, Da:

4.9

IP(EA), eV:

 -8.28(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E,3R,4R)-3,4-dihydroxy-2-[[3-hydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]pyridin-1-ium-4-yl]methylideneazaniumyl]-2-(hydroxymethyl)-14-oxoicos-6-enoate

Drug info:

PubChemData

Smile

CN1C=C(C2=CC=CC=C21)CC(=O)N(C)CCC3=CC=CC=C3Br

DOS

IR

Vibrations