Geometry & MOs

Info

ID:	177811
PubChem CID:	76233979
Reduced:	SN3O3H17C21 (1)
Stoich.:	AB3C3D17E21 (1)
Weight, g/mol:	469.178376
ΔH_f, kcal/mol:	9.48
Dipole, Da:	8.2
IP(EA), eV:	-9.33(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-(4-oxo-4aH-quinazolin-2-yl)butanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NC(=CS2)C(=O)OC(C)C3=NC(=O)C4C=CC=CC4=N3

DOS

IR

Vibrations