Geometry & MOs

Info

ID:

16261

PubChem CID:

463011

Reduced:

ON4C14H17 (1)

Stoich.:

AB4C14D17 (1)

Weight, g/mol:

257.140236

ΔHf, kcal/mol:

17.29

Dipole, Da:

2.3

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.978777

Charge, e:

 1

Chem-info

IUPAC name:

1-[3-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=NC(=[N+]1C)N)NC2=CC=CC(=C2)C(=O)C

DOS

IR

Vibrations