Geometry & MOs

Info

ID:	426565
PubChem CID:	135148618
Reduced:	ClSF3N3O3H21C24 (1)
Stoich.:	ABC3D3E3F21G24 (1)
Weight, g/mol:	504.05638
ΔH_f, kcal/mol:	-200.97
Dipole, Da:	4.28
IP(EA), eV:	-8.65(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC2=CC=CC=C2C(=C1)C3=C(C=C(C(=C3F)N)C(=S)N4CCN(CC4C(F)F)C(=O)O)Cl

DOS

IR

Vibrations