Geometry & MOs

Info

ID:	85823
PubChem CID:	49879585
Reduced:	OSCl3N3C11H11 (1)
Stoich.:	ABC3D3E11F11 (1)
Weight, g/mol:	422.141749
ΔH_f, kcal/mol:	22.24
Dipole, Da:	7.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752571
Charge, e:	-1

Chem-info

IUPAC name:

ethyl 4-[4-(4-methylpiperazin-1-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;chloride

Drug info:

PubChemData

Smile

C[C@@H](C1=NN=C(O1)SCC2=CC(=C(C=C2)Cl)Cl)N.[Cl-]

DOS

IR

Vibrations