Geometry & MOs

Info

ID:

141625

PubChem CID:

52903566

Reduced:

N3O3H12C13 (1)

Stoich.:

A3B3C12D13 (1)

Weight, g/mol:

263.022345

ΔHf, kcal/mol:

-3.3

Dipole, Da:

2.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.781093

Charge, e:

 -1

Chem-info

IUPAC name:

2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetate

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)C2=NN(C(=O)C=C2)CCCC(=O)[O-]

DOS

IR

Vibrations