Geometry & MOs

Info

ID:	14173
PubChem CID:	405772
Reduced:	BrSF3N4H18C23 (1)
Stoich.:	ABC3D4E18F23 (1)
Weight, g/mol:	518.03876
ΔH_f, kcal/mol:	-34.45
Dipole, Da:	4.13
IP(EA), eV:	-8.94(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-2-thiophen-2-yl-4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]quinazoline

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=C2C(F)(F)F)C3=NC(=NC4=C3C=C(C=C4)Br)C5=CC=CS5

DOS

IR

Vibrations