Geometry & MOs

Info

ID:	426568
PubChem CID:	135148884
Reduced:	ClSF3N3O3H27C28 (1)
Stoich.:	ABC3D3E3F27G28 (1)
Weight, g/mol:	560.174582
ΔH_f, kcal/mol:	-196.75
Dipole, Da:	6.95
IP(EA), eV:	-8.49(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCN(C(C1)C(F)F)C2=C3C=C(C(=C(C3=NS2)F)C4=CC(=CC5=CC=CC=C54)OC)Cl

DOS

IR

Vibrations