Geometry & MOs

Info

ID:	192425
PubChem CID:	78267347
Reduced:	ClSO4N5H10C17 (1)
Stoich.:	ABC4D5E10F17 (1)
Weight, g/mol:	496.92102
ΔH_f, kcal/mol:	19.59
Dipole, Da:	9.46
IP(EA), eV:	-10.2(-2.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-iodo-4-oxo-6H-quinazolin-2-yl)-3-oxopropanenitrile

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=NC=C(C(=N1)C(=O)C(C#N)C2=NC(=O)C3=CC(=C)C=CC3=N2)Cl

DOS

IR

Vibrations