Geometry & MOs

Info

ID:	14038
PubChem CID:	402048
Reduced:	ISO3N4H17C21 (1)
Stoich.:	ABC3D4E17F21 (1)
Weight, g/mol:	532.00661
ΔH_f, kcal/mol:	-8.78
Dipole, Da:	7.02
IP(EA), eV:	-8.98(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-6-iodo-2-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

Drug info:

PubChemData

Smile

CC1=NN(C(=O)C1)C(=O)CSC2=NC3=C(C=C(C=C3)I)C(=O)N2CC4=CC=CC=C4

DOS

IR

Vibrations