Geometry & MOs

Info

ID:	178532
PubChem CID:	76343341
Reduced:	N4O4C25H27 (1)
Stoich.:	A4B4C25D27 (1)
Weight, g/mol:	400.189926
ΔH_f, kcal/mol:	-81.3
Dipole, Da:	7.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.077692
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(3-quinolin-8-ylprop-2-enoylamino)phenyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC[N+]1=C2C=CC(=CC2=NC(=O)C1=O)C(=O)N3CCN(CC3)C(=O)CCCC4=CC=CC=C4

DOS

IR

Vibrations