Geometry & MOs

Info

ID:	85395
PubChem CID:	49874735
Reduced:	F3O4H6C10 (2)
Stoich.:	A3B4C6D10 (2)
Weight, g/mol:	189.06506
ΔH_f, kcal/mol:	-592.82
Dipole, Da:	9.59
IP(EA), eV:	-11.23(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,6-diamino-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C(F)(F)F)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC(=CC=C2)C(F)(F)F)C(=O)O

DOS

IR

Vibrations