Geometry & MOs

Info

ID:	77910
PubChem CID:	49672361
Reduced:	ClSO3N4H19C24 (1)
Stoich.:	ABC3D4E19F24 (1)
Weight, g/mol:	319.128054
ΔH_f, kcal/mol:	49.26
Dipole, Da:	3.68
IP(EA), eV:	-8.53(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CSC2=NC=C(N2C3=CC(=CC=C3)Cl)C4=CC(=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations