Geometry & MOs

Info

ID:	41956
PubChem CID:	8147922
Reduced:	Cl2N2O4H14C17 (1)
Stoich.:	A2B2C4D14E17 (1)
Weight, g/mol:	411.104635
ΔH_f, kcal/mol:	-120.35
Dipole, Da:	3.58
IP(EA), eV:	-9.3(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)C(=O)NCC(=O)NCC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations