Geometry & MOs

Info

ID:

16515

PubChem CID:

471741

Reduced:

SN2O6H24C26 (1)

Stoich.:

AB2C6D24E26 (1)

Weight, g/mol:

492.135508

ΔHf, kcal/mol:

-137.07

Dipole, Da:

8.21

IP(EA), eV:

 -8.74(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(4-methoxyphenyl)-2-sulfanylidene-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5H-indeno[1,2-b]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=C(C(=S)N(C3=C2CC4=CC=CC=C43)[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C#N

DOS

IR

Vibrations