Geometry & MOs

Info

ID:	28006
PubChem CID:	824797
Reduced:	N3O3H5C8 (1)
Stoich.:	A3B3C5D8 (1)
Weight, g/mol:	318.136828
ΔH_f, kcal/mol:	12.98
Dipole, Da:	4.13
IP(EA), eV:	-10.07(-2.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenyl-1,3-oxazol-4-ol

Drug info:

PubChemData

Smile

C1=CN=CC2=C1NC(=CC2=O)[N+](=O)[O-]

DOS

IR

Vibrations