Geometry & MOs

Info

ID:	63041
PubChem CID:	26738191
Reduced:	NO5H12C18 (1)
Stoich.:	AB5C12D18 (1)
Weight, g/mol:	394.152872
ΔH_f, kcal/mol:	-116.25
Dipole, Da:	5.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833229
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)/C(=C/C3=CC=C(C=C3)OCC(=O)[O-])/C(=O)NC2=O

DOS

IR

Vibrations