Geometry & MOs

Info

ID:	165481
PubChem CID:	74555144
Reduced:	N3O6H14C22 (1)
Stoich.:	A3B6C14D22 (1)
Weight, g/mol:	329.173942
ΔH_f, kcal/mol:	10.29
Dipole, Da:	14.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.110282
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3H-quinoline-6-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])C(=NC2=O)[O-]

DOS

IR

Vibrations