Geometry & MOs

Info

ID:

85832

PubChem CID:

49879621

Reduced:

ClO2N4C23H24 (1)

Stoich.:

AB2C4D23E24 (1)

Weight, g/mol:

310.0417

ΔHf, kcal/mol:

2.05

Dipole, Da:

0.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.801437

Charge, e:

 -1

Chem-info

IUPAC name:

3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]benzoic acid;chloride

Drug info:

PubChemData

Smile

CC1=NC(=CC(=N1)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C5=CC=CC=C5.[Cl-]

DOS

IR

Vibrations