Geometry & MOs

Info

ID:	192138
PubChem CID:	78233384
Reduced:	FSO3N4C26H28 (1)
Stoich.:	ABC3D4E26F28 (1)
Weight, g/mol:	388.216221
ΔH_f, kcal/mol:	-102.24
Dipole, Da:	3.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.887122
Charge, e:	0

Chem-info

IUPAC name:

N-cyclopropyl-N-[(6-ethoxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4-fluorobenzamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1C)C(=O)CSC2=[N+](C3C(=N2)N(C(=O)N(C3=O)C)C)CC4=CC=C(C=C4)F)C)C

DOS

IR

Vibrations