Geometry & MOs

Info

ID:	173653
PubChem CID:	75666785
Reduced:	FSN2O3C20H21 (1)
Stoich.:	ABC2D3E20F21 (1)
Weight, g/mol:	388.156912
ΔH_f, kcal/mol:	-137.89
Dipole, Da:	5.43
IP(EA), eV:	-9.42(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-ethyl-7-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-2-sulfanylidene-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

C1CC2CC1CC2C(=O)NCCN3C(=O)C(=CC4=CC=CC=C4F)SC3=O

DOS

IR

Vibrations