Geometry & MOs

Info

ID:

318680

PubChem CID:

126652687

Reduced:

SN3O12H35C45 (1)

Stoich.:

AB3C12D35E45 (1)

Weight, g/mol:

930.200729

ΔHf, kcal/mol:

-272.83

Dipole, Da:

10.04

IP(EA), eV:

 -8.5(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-[6-[4-[6-[4-oxo-4-(prop-2-enoyloxymethoxy)butanoyl]oxynaphthalene-2-carbonyl]oxy-3-(prop-2-enoyloxymethoxycarbonyl)benzoyl]naphthalen-2-yl] 1-O-(prop-2-enoyloxymethyl) butanedioate

Drug info:

PubChemData

Smile

C=CC(=O)OCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)OCCC3=CC(=C(C=C3)OC(=O)C4=CC=C(C=C4)OCOC(=O)C=C)/C=N/NC5=NC6=CC=CC=C6S5

DOS

IR

Vibrations