Geometry & MOs

Info

ID:	192954
PubChem CID:	78329132
Reduced:	O2N3C24H38 (1)
Stoich.:	A2B3C24D38 (1)
Weight, g/mol:	425.140927
ΔH_f, kcal/mol:	-60.58
Dipole, Da:	2.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752974
Charge, e:	0

Chem-info

IUPAC name:

N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-oxo-4aH-quinoline-4-carboxamide

Drug info:

PubChemData

Smile

CCCOC1CCC2C(C1)C(=O)C(C(N2)C)C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations