Geometry & MOs

Info

ID:

7176

PubChem CID:

71477

Reduced:

N6O10C25H27 (1)

Stoich.:

A6B10C25D27 (1)

Weight, g/mol:

571.178866

ΔHf, kcal/mol:

-144.38

Dipole, Da:

6.99

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 4.103762

Charge, e:

 -3

Chem-info

IUPAC name:

1,5-dimethyl-2-phenylpyrazol-3-one;2-hydroxypropane-1,2,3-tricarboxylate;1,3,7-trimethylpurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC(=O)N(N1C)C2=CC=CC=C2.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

DOS

IR

Vibrations