Geometry & MOs

Info

ID:	228344
PubChem CID:	87564028
Reduced:	Cl2O2F3N3C26H31 (1)
Stoich.:	A2B2C3D3E26F31 (1)
Weight, g/mol:	373.96829
ΔH_f, kcal/mol:	-180.22
Dipole, Da:	9.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753264
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(2-chloroquinolin-6-yl)-1-iodoethyl]acetamide

Drug info:

PubChemData

Smile

CC[N+](CCN(C)C)([C@@H](CC1=CC=C(C=C1)C(F)(F)F)C(=O)N)C(=O)C2(CC2)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations