Geometry & MOs

Info

ID:	174861
PubChem CID:	75823763
Reduced:	FO2N5H15C21 (1)
Stoich.:	AB2C5D15E21 (1)
Weight, g/mol:	398.117452
ΔH_f, kcal/mol:	95.77
Dipole, Da:	5.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.016937
Charge, e:	-1

Chem-info

IUPAC name:

2-(dimethylcarbamoyl)-5-[(3,5-dimethylphenyl)carbamoyl]-3-methyl-6-oxo-5H-thieno[2,3-b]pyridin-4-olate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=C[NH+]4C3=NN(C4=O)CC5=CC=CC=C5F

DOS

IR

Vibrations