Geometry & MOs

Info

ID:

191703

PubChem CID:

78179546

Reduced:

O3N6C10H11 (1)

Stoich.:

A3B6C10D11 (1)

Weight, g/mol:

285.086189

ΔHf, kcal/mol:

-35.83

Dipole, Da:

4.64

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.770172

Charge, e:

 0

Chem-info

IUPAC name:

2-(2-anilino-6-oxo-5H-purin-9-yl)acetic acid

Drug info:

PubChemData

Smile

CN1C(=O)C(=C=NNC(=O)CC#N)C(=[N+](C1=O)C)N

DOS

IR

Vibrations