Geometry & MOs

Info

ID:	165999
PubChem CID:	74623893
Reduced:	ON5C24H32 (1)
Stoich.:	AB5C24D32 (1)
Weight, g/mol:	452.19856
ΔH_f, kcal/mol:	30.88
Dipole, Da:	1.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.981955
Charge, e:	1

Chem-info

IUPAC name:

methyl 2-(4-fluorophenyl)-2-[4-(7-methoxy-2-methylquinoline-3-carbonyl)piperazin-1-ium-1-yl]acetate

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=C1C(=NN2C)C)C)CCC(=O)NC3CC[NH+](C3)CC4=CC=CC=C4

DOS

IR

Vibrations