Geometry & MOs

Info

ID:

44679

PubChem CID:

10505324

Reduced:

NO7C28H31 (1)

Stoich.:

AB7C28D31 (1)

Weight, g/mol:

493.228932

ΔHf, kcal/mol:

-138.3

Dipole, Da:

5.6

IP(EA), eV:

 -9.6(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations