Geometry & MOs

Info

ID:	63040
PubChem CID:	26738187
Reduced:	NO2H7C9 (2)
Stoich.:	AB2C7D9 (2)
Weight, g/mol:	322.071547
ΔH_f, kcal/mol:	-34.13
Dipole, Da:	6.38
IP(EA), eV:	-10.1(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

2-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]acetate

Drug info:

PubChemData

Smile

CCC1=C(C=C(C=C1)/C=C\2/C3=CC=CC=C3C(=O)NC2=O)[N+](=O)[O-]

DOS

IR

Vibrations