Geometry & MOs

Info

ID:	425580
PubChem CID:	135126790
Reduced:	N3O3C22H23 (1)
Stoich.:	A3B3C22D23 (1)
Weight, g/mol:	371.120068
ΔH_f, kcal/mol:	-52.47
Dipole, Da:	5.11
IP(EA), eV:	-8.22(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-quinolin-4-one

Drug info:

PubChemData

Smile

COC(=O)C1=CNC2=C(C1=O)C=C(C=C2)CN3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations