Geometry & MOs

Info

ID:	136066
PubChem CID:	51974136
Reduced:	N3O6H20C23 (1)
Stoich.:	A3B6C20D23 (1)
Weight, g/mol:	396.11215
ΔH_f, kcal/mol:	-123.33
Dipole, Da:	14.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.828299
Charge, e:	0

Chem-info

IUPAC name:

(7R)-1-(4-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C=C(C3=C2[C@H](CC(=O)N3)C4=CC=C(C=C4)OCC(=O)N)C(=O)[O-]

DOS

IR

Vibrations