Geometry & MOs

Info

ID:

169027

PubChem CID:

75055945

Reduced:

N5O10C43H63 (1)

Stoich.:

A5B10C43D63 (1)

Weight, g/mol:

464.07092

ΔHf, kcal/mol:

-374.59

Dipole, Da:

11.36

IP(EA), eV:

 -8.97(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[4-(3,5-dimethylphenoxy)-5-iodo-2-methyl-6-oxopiperidin-3-yl]methyl]imidazole-2-carbonitrile

Drug info:

PubChemData

Smile

CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)C4CN(C4)CC5=C6C=CC=NC6=NC=C5)C

DOS

IR

Vibrations