Geometry & MOs

Info

ID:	194011
PubChem CID:	78468418
Reduced:	ClSO3N4H15C18 (1)
Stoich.:	ABC3D4E15F18 (1)
Weight, g/mol:	414.159986
ΔH_f, kcal/mol:	10.88
Dipole, Da:	7.63
IP(EA), eV:	-9.52(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-5H-pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC=C2C(=N1)SC(C)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl

DOS

IR

Vibrations