Geometry & MOs

Info

ID:	41145
PubChem CID:	8145356
Reduced:	N2O4C25H31 (1)
Stoich.:	A2B4C25D31 (1)
Weight, g/mol:	422.220557
ΔH_f, kcal/mol:	-116.62
Dipole, Da:	9.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.918287
Charge, e:	0

Chem-info

IUPAC name:

8-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-ethyl-7-hydroxy-4-methylchromen-2-one

Drug info:

PubChemData

Smile

CCC1=CC2=C(C(=C1O)C[NH+]3CCN(CC3)C4=CC=CC=C4OCC)OC(=O)C=C2C

DOS

IR

Vibrations