Geometry & MOs

Info

ID:	177430
PubChem CID:	76184430
Reduced:	NO7C20H22 (1)
Stoich.:	AB7C20D22 (1)
Weight, g/mol:	344.100836
ΔH_f, kcal/mol:	-215.77
Dipole, Da:	11.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.856712
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[4-(dimethylamino)-3-nitrophenyl]-1-hydroxyprop-2-enylidene]-6-methylpyran-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)O1)C(=O)CC2C3=C(C4=C(C=C3CC[NH+]2C)OCO4)OC)O

DOS

IR

Vibrations