Geometry & MOs

Info

ID:	36958
PubChem CID:	8015360
Reduced:	NCl2O4C13H15 (1)
Stoich.:	AB2C4D13E15 (1)
Weight, g/mol:	393.217818
ΔH_f, kcal/mol:	-167.61
Dipole, Da:	3.3
IP(EA), eV:	-9.64(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-6,7-dimethylchromen-2-one

Drug info:

PubChemData

Smile

COCC(=O)OCC(=O)NCCC1=C(C=C(C=C1)Cl)Cl

DOS

IR

Vibrations