Geometry & MOs

Info

ID:

390955

PubChem CID:

135001800

Reduced:

N7O16C58H75 (1)

Stoich.:

A7B16C58D75 (1)

Weight, g/mol:

492.170551

ΔHf, kcal/mol:

-657.26

Dipole, Da:

6.42

IP(EA), eV:

 -8.45(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;methanesulfonate

Drug info:

PubChemData

Smile

CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)CN[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)O)O

DOS

IR

Vibrations