Geometry & MOs

Info

ID:

136617

PubChem CID:

52074191

Reduced:

N3O5C26H30 (1)

Stoich.:

A3B5C26D30 (1)

Weight, g/mol:

472.180323

ΔHf, kcal/mol:

-104.64

Dipole, Da:

6.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.055622

Charge, e:

 1

Chem-info

IUPAC name:

N-[(3-chloro-4-fluorophenyl)methyl]-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC=C(C=C2)OC)C[NH+]3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations