Geometry & MOs

Info

ID:	139159
PubChem CID:	52483722
Reduced:	SN3O3C16H25 (1)
Stoich.:	AB3C3D16E25 (1)
Weight, g/mol:	395.117787
ΔH_f, kcal/mol:	-124.95
Dipole, Da:	7.15
IP(EA), eV:	-8.6(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(3-hydroxypropyl)-2-[(4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC(=O)N(C)C(C)C

DOS

IR

Vibrations