Geometry & MOs

Info

ID:	192424
PubChem CID:	78267346
Reduced:	SCl2O4N5H9C16 (1)
Stoich.:	AB2C4D5E9F16 (1)
Weight, g/mol:	415.014203
ΔH_f, kcal/mol:	-4.41
Dipole, Da:	7.86
IP(EA), eV:	-10.44(-2.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-methylidene-4-oxoquinazolin-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=CC3=N2)Cl)Cl

DOS

IR

Vibrations