Geometry & MOs

Info

ID:	43452
PubChem CID:	10321319
Reduced:	ClSO3N5C20H20 (1)
Stoich.:	ABC3D5E20F20 (1)
Weight, g/mol:	445.076409
ΔH_f, kcal/mol:	-30.47
Dipole, Da:	7.26
IP(EA), eV:	-8.15(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenyl]-3-(5-chloropyridin-2-yl)quinazolin-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)S(=O)(=O)N2C3=C(/C(=N\N=C(N)N)/CCC3)C4=C2C=CC(=C4)Cl

DOS

IR

Vibrations