Geometry & MOs

Info

ID:	175282
PubChem CID:	75878613
Reduced:	SN2F3O3H16C18 (1)
Stoich.:	AB2C3D3E16F18 (1)
Weight, g/mol:	399.136511
ΔH_f, kcal/mol:	-185.66
Dipole, Da:	4.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.106983
Charge, e:	0

Chem-info

IUPAC name:

4-oxo-N-[2-oxo-2-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]-3H-quinoline-3-carboxamide

Drug info:

PubChemData

Smile

CN(CC(F)(F)F)C(=C1C=CC(=NS(=O)(=O)C=CC2=CC=CC=C2)C=C1)[O-]

DOS

IR

Vibrations