Geometry & MOs

Info

ID:	441601
PubChem CID:	135236786
Reduced:	ClFS2O3N4C31H32 (1)
Stoich.:	ABC2D3E4F31G32 (1)
Weight, g/mol:	542.06831
ΔH_f, kcal/mol:	-91.69
Dipole, Da:	7.09
IP(EA), eV:	-8.48(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dithiolan-4-yl)propane-1-sulfonamide

Drug info:

PubChemData

Smile

CCCC(C1CSSC1)C(=O)NC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl)OCC

DOS

IR

Vibrations