Geometry & MOs

Info

ID:

165469

PubChem CID:

74553449

Reduced:

N3O3C4H4 (1)

Stoich.:

A3B3C4D4 (1)

Weight, g/mol:

436.27125

ΔHf, kcal/mol:

-73.54

Dipole, Da:

4.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761263

Charge, e:

 1

Chem-info

IUPAC name:

2-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-4-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

C1(C(=NNC1=O)N)C(=O)[O-]

DOS

IR

Vibrations