Geometry & MOs

Info

ID:	382561
PubChem CID:	134973799
Reduced:	ClN3O3H12C17 (1)
Stoich.:	AB3C3D12E17 (1)
Weight, g/mol:	398.209324
ΔH_f, kcal/mol:	33.85
Dipole, Da:	4.62
IP(EA), eV:	-9.02(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS)-2-(2-hydroxyethoxymethyl)-3a,7-dimethyl-3-(1-phenylmethoxypropan-2-yl)-4,7a-dihydroindene-1,5-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=CN(C2=O)CC3=CC=CC=C3[N+](=O)[O-])Cl

DOS

IR

Vibrations