Geometry & MOs

Info

ID:	41340
PubChem CID:	8145689
Reduced:	FN2O3C23H26 (1)
Stoich.:	AB2C3D23E26 (1)
Weight, g/mol:	396.184921
ΔH_f, kcal/mol:	-115.19
Dipole, Da:	8.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.912070
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations