Geometry & MOs

Info

ID:	174696
PubChem CID:	75806471
Reduced:	FN2O6H18C22 (1)
Stoich.:	AB2C6D18E22 (1)
Weight, g/mol:	397.085818
ΔH_f, kcal/mol:	-182.27
Dipole, Da:	12.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.867282
Charge, e:	-1

Chem-info

IUPAC name:

1-(2,5-dimethoxyphenyl)-5-oxo-7-thiophen-2-yl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1O)OC)C2CC(=O)NC3=C2N(C=C3C(=O)[O-])C4=CC(=CC=C4)F

DOS

IR

Vibrations