Geometry & MOs

Info

ID:	174444
PubChem CID:	75764679
Reduced:	FN3O3H13C19 (1)
Stoich.:	AB3C3D13E19 (1)
Weight, g/mol:	410.008079
ΔH_f, kcal/mol:	-30.6
Dipole, Da:	6.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785280
Charge, e:	-1

Chem-info

IUPAC name:

3-carbamoyl-2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-7aH-thieno[3,2-b]pyridin-7-olate

Drug info:

PubChemData

Smile

C1C(C2=C(NC1=O)N(C=N2)C3=CC(=CC=C3)F)C4=CC=C(C=C4)C(=O)[O-]

DOS

IR

Vibrations