Geometry & MOs

Info

ID:	236526
PubChem CID:	92713796
Reduced:	FOCl2N3H14C20 (1)
Stoich.:	ABC2D3E14F20 (1)
Weight, g/mol:	411.03825
ΔH_f, kcal/mol:	-9.9
Dipole, Da:	3.5
IP(EA), eV:	-9.3(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-7-(4-bromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

C1=CC2=C([C@@H](N(C2=O)CC3=CC=C(C=C3)F)NC4=C(C=CC(=C4)Cl)Cl)N=C1

DOS

IR

Vibrations